Publications

Publications#

2026#

  • Chuan F. C. Chang, Joseph E. Dill, Zexuan Zhang, Jie-Cheng Chen, Naomi Pieczulewski, Samuel J. Bader, Oscar E. Ayala Valenzuela, Scott A. Crooker, Fedor F. Balakirev, Ross D. McDonald, Jimy Encomendero, David A. Muller, Feliciano Giustino, Debdeep Jena, and Huili Grace Xing. High-mobility holes in gallium nitride and their quantum oscillations. Nat. Electron., 9(4):346–357, March 2026. doi:10.1038/s41928-026-01590-8.

  • Zhenbang Dai, Donghwan Kim, Jon Lafuente-Bartolome, and Feliciano Giustino. Comparison between first-principles supercell calculations of polarons and the ab initio polaron equations. J. Chem. Phys., 164(6):064102, 02 2026. doi:10.1063/5.0308039.

  • Marios Zacharias, George Volonakis, Laurent Pedesseau, Claudine Katan, Feliciano Giustino, and Jacky Even. Electron-phonon couplings in polymorphous crystals. Phys. Rev. B, 113:L081104, Feb 2026. doi:10.1103/n52n-g9nr.

  • Marios Zacharias, George Volonakis, Laurent Pedesseau, Claudine Katan, Feliciano Giustino, and Jacky Even. Roadmap for electronic structure, anharmonicity, and electron-phonon calculations in locally disordered inorganic and hybrid halide perovskites. Phys. Rev. B, 113:085118, Feb 2026. doi:10.1103/67c2-yzjw.

  • Kaifa Luo, Jon Lafuente-Bartolome, and Feliciano Giustino. Symmetry-protected topological polarons. Proc. Natl. Acad. Sci. U.S.A., 123(4):e2514647123, 2026. doi:10.1073/pnas.2514647123.

  • Shashi B. Mishra, Zhe Liu, Sabyasachi Tiwari, Feliciano Giustino, and Elena R. Margine. Comparative study of phonon-limited carrier transport in the Weyl semimetal TaAs family. Phys. Rev. B, 113:045202, Jan 2026. doi:10.1103/d9np-11j1.

  • Jie-Cheng Chen, Amanda Wang, Chuan F. C. Chang, Joseph E. Dill, Huili Grace Xing, Emmanouil Kioupakis, and Feliciano Giustino. High hole mobility in AlN from negative crystal-field splitting. Appl. Phys. Lett., 128:012102, 2026. doi:10.1063/5.0307823.

2025#

  • Jie-Cheng Chen, Joshua Leveillee, Chris G Van de Walle, and Feliciano Giustino. Design of high-mobility p-type GaN via the piezomobility tensor. Phys. Rev. Mater., 9(8):084602, 2025. doi:10.1103/z22d-vlvc.

  • Sieun Chae, Seungmin Lee, Anna Park, MK Senevirathna, Yufan Feng, Venkanna Kanneboina, Viet-Anh Ha, Yaoqiao Hu, Chaojie Du, Matthew Barone, and others. Controlling the p-type conductivity of α-SnO thin films by potassium doping. APL Mater., 2025. doi:10.1063/5.0288742.

  • Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino, and Michel Côté. Effects of spin-orbit coupling and thermal expansion on the phonon-limited resistivity of Pb from first principles. Phys. Rev. B, 112:245160, 2025. doi:10.1103/sx19-ktq2.

  • Viet-Anh Ha, Sabyasachi Tiwari, and Feliciano Giustino. Ultrahigh hole mobility in monolayer WSe₂ enabled by spin-orbit suppression of intervalley scattering. Nano Lett., 25(39):14304, 2025. doi:10.1021/acs.nanolett.5c03258.

  • Feliciano Giustino. Seeing crystals of polarons in organic materials. Nat. Nanotechnol., 2025. doi:10.1038/s41565-025-02028-6.

  • Amanda Wang, Nick Pant, Woncheol Lee, Jie-Cheng Chen, Feliciano Giustino, and Emmanouil Kioupakis. Electron mobility in AlN from first principles. Appl. Phys. Lett., 127(7):072110, 2025. doi:10.1063/5.0284819.

  • Wooil Yang, Sabyasachi Tiwari, Feliciano Giustino, and Young-Woo Son. First-principles electron-phonon interactions with self-consistent Hubbard interaction: Application to transparent conducting oxides. Phys. Rev. B, 112(7):075203, 2025. doi:10.1103/w2y5-rl8s.

  • Joseph E Dill, Jonah Shoemaker, Kazuki Nomoto, Jimy Encomendero, Zexuan Zhang, Chuan FC Chang, Jie-Cheng Chen, Feliciano Giustino, Stephen Goodnick, Debdeep Jena, and others. Velocity-field measurements in a GaN/AlN two-dimensional hole gas. Appl. Phys. Lett., 2025. doi:10.1063/5.0276423.

  • Yanxing Li, Chuqiao Shi, Fan Zhang, Xiaohui Liu, Yuan Xue, Viet-Anh Ha, Qiang Gao, Chengye Dong, Yu-Chuan Lin, Luke N Holtzman, and others. Robust supermoiré pattern in large-angle single-twist bilayers. Nat. Phys., pages 1, 2025. doi:10.1038/s41567-025-02914-9.

2024#

  • Jon Lafuente-Bartolome, Chao Lian, and Feliciano Giustino. Topological polarons in halide perovskites. Proc. Natl. Acad. Sci. U.S.A., 121(21):e2318151121, 2024. doi:10.1073/pnas.2318151121.

  • Zhenbang Dai and Feliciano Giustino. Identification of large polarons and exciton polarons in rutile and anatase polymorphs of titanium dioxide. Proc. Natl. Acad. Sci. U.S.A., 121(48):e2414203121, 2024. doi:10.1073/pnas.2414203121.

  • Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, and Feliciano Giustino. Theory of excitonic polarons: From models to first-principles calculations. Phys. Rev. B, 109(4):045202, 2024. doi:10.1103/physrevb.109.045202.

  • Sabyasachi Tiwari, Emmanouil Kioupakis, José Menendez, and Feliciano Giustino. Unified theory of optical absorption and luminescence including both direct and phonon-assisted processes. Phys. Rev. B, 109(19):195127, 2024. doi:10.1103/PhysRevB.109.195127.

  • Zhenbang Dai, Chao Lian, Jon Lafuente-Bartolome, and Feliciano Giustino. Excitonic polarons and self-trapped excitons from first-principles exciton-phonon couplings. Phys. Rev. Lett., 132(3):036902, 2024. doi:10.1103/physrevlett.132.036902.

  • Viet-Anh Ha and Feliciano Giustino. High-throughput screening of 2D materials identifies p-type monolayer WS₂ as potential ultra-high mobility semiconductor. npj Comput. Mater., 10(1):229, 2024. doi:10.1038/s41524-024-01417-0.

  • Yanxing Li, Fan Zhang, Viet-Anh Ha, Yu-Chuan Lin, Chengye Dong, Qiang Gao, Zhida Liu, Xiaohui Liu, Sae Hee Ryu, Hyunsue Kim, and others. Tuning commensurability in twisted van der Waals bilayers. Nature, 625(7995):494, 2024. doi:10.1038/s41586-023-06904-w.

  • Amanda Wang, Kyle Bushick, Nick Pant, Woncheol Lee, Xiao Zhang, Joshua Leveillee, Feliciano Giustino, Samuel Poncé, and Emmanouil Kioupakis. Electron mobility of SnO₂ from first principles. Appl. Phys. Lett., 2024. doi:10.1063/5.0198885.

  • Bruno Cucco, Joshua Leveillee, Viet-Anh Ha, Jacky Even, Mikaël Kepenekian, Feliciano Giustino, and George Volonakis. Intrinsic limits of charge carrier mobilities in layered halide perovskites. PRX Energy, 3(2):023012, 2024. doi:10.1103/PRXEnergy.3.023012.

  • Luigi Ranalli, Carla Verdi, Marios Zacharias, Jacky Even, Feliciano Giustino, and Cesare Franchini. Electron mobilities in SrTiO₃ and KTaO₃: Role of phonon anharmonicity, mass renormalization, and disorder. Phys. Rev. Mater., 8(10):104603, 2024. doi:10.1103/PhysRevMaterials.8.104603.

  • Anubhab Haldar, Quentin Clark, Marios Zacharias, Feliciano Giustino, and Sahar Sharifzadeh. Machine learning electron-phonon interactions in two-dimensional semiconducting materials: The case of zero-point renormalization. Phys. Rev. Mater., 8(10):L101001, 2024. doi:10.1103/PhysRevMaterials.8.L101001.

2023#

  • Hyungjun Lee, Samuel Poncé, Kyle Bushick, Samad Hajinazar, Jon Lafuente-Bartolome, Joshua Leveillee, Chao Lian, Jae-Mo Lihm, Francesco Macheda, Hitoshi Mori, and others. Electron-phonon physics from first principles using the EPW code. npj Comput. Mater., 9(1):156, 2023. doi:10.1038/s41524-023-01107-3.

  • Marios Zacharias, George Volonakis, Feliciano Giustino, and Jacky Even. Anharmonic lattice dynamics via the special displacement method. Phys. Rev. B, 108(3):035155, 2023. doi:10.1038/s41524-023-01089-2.

  • Joshua Leveillee, Xiao Zhang, Emmanouil Kioupakis, and Feliciano Giustino. Ab initio calculation of carrier mobility in semiconductors including ionized-impurity scattering. Phys. Rev. B, 107(12):125207, 2023. doi:10.1103/PhysRevB.107.125207.

  • Hwijong Lee, Yuanyuan Zhou, Sungyeb Jung, Hongze Li, Zhe Cheng, Jiaming He, Jie Chen, Peter Sokalski, Andrei Dolocan, Raluca Gearba-Dolocan, and others. High-pressure synthesis and thermal conductivity of semimetallic θ-tantalum nitride. Adv. Funct. Mater., 33(17):2212957, 2023. doi:10.1002/adfm.202212957.

  • Weng Hong Sio and Feliciano Giustino. Polarons in two-dimensional atomic crystals. Nat. Phys., 19(5):629, 2023. doi:10.1038/s41567-023-01953-4.

  • Marios Zacharias, George Volonakis, Feliciano Giustino, and Jacky Even. Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites. npj Comput. Mater., 9(1):153, 2023. doi:10.1038/s41524-023-01089-2.

  • Mir Mohammad Sadeghi, Yajie Huang, Chao Lian, Feliciano Giustino, Emanuel Tutuc, Allan H MacDonald, Takashi Taniguchi, Kenji Watanabe, and Li Shi. Tunable electron-flexural phonon interaction in graphene heterostructures. Nature, 617(7960):282, 2023. doi:10.1038/s41586-023-05879-y.

2022#

  • Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G Gurtubay, Asier Eiguren, and Feliciano Giustino. Unified approach to polarons and phonon-induced band structure renormalization. Phys. Rev. Lett., 129(7):076402, 2022. doi:10.1103/PhysRevLett.129.076402.

  • Viet-Anh Ha, Hyungjun Lee, and Feliciano Giustino. CeTaN₃ and CeNbN₃: Prospective nitride perovskites with optimal photovoltaic band gaps. Chem. Mater., 34(5):2107, 2022. doi:10.1021/acs.chemmater.1c03503.

  • Kevin Hurlbutt, Feliciano Giustino, George Volonakis, and Mauro Pasta. Origin of the high specific capacity in sodium manganese hexacyanomanganate. Chem. Mater., 34(10):4336, 2022. doi:10.1021/acs.chemmater.1c04167.

  • Nikolaus Kandolf, Carla Verdi, and Feliciano Giustino. Many-body Green's function approaches to the doped Fröhlich solid: Exact solutions and anomalous mass enhancement. Phys. Rev. B, 105(8):085148, 2022. doi:10.1103/PhysRevB.105.085148.

  • Weng Hong Sio and Feliciano Giustino. Unified ab initio description of Fröhlich electron-phonon interactions in two-dimensional and three-dimensional materials. Phys. Rev. B, 105(11):115414, 2022. doi:10.1103/PhysRevB.105.115414.

  • Xiao Zhang, Guangsha Shi, Joshua A Leveillee, Feliciano Giustino, and Emmanouil Kioupakis. Ab initio theory of free-carrier absorption in semiconductors. Phys. Rev. B, 106(20):205203, 2022. doi:10.1103/PhysRevB.106.205203.

  • Joshua Leveillee, Samuel Poncé, Nicholas L Adamski, Chris G Van de Walle, and Feliciano Giustino. Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN₂ and MgSiN₂. Appl. Phys. Lett., 2022. doi:10.1063/5.0092709.

  • Chao-Sheng Lian, Christoph Heil, Xiaoyu Liu, Chen Si, Feliciano Giustino, and Wenhui Duan. Intrinsic and doping-enhanced superconductivity in monolayer 1H-TaS₂: Critical role of charge ordering and spin-orbit coupling. Phys. Rev. B, 105(18):L180505, 2022. doi:10.1103/PhysRevB.105.L180505.

  • Jon Lafuente-Bartolome, Chao Lian, Weng Hong Sio, Idoia G Gurtubay, Asier Eiguren, and Feliciano Giustino. \textot Ab initio self-consistent many-body theory of polarons at all couplings. Phys. Rev. B, 106(7):075119, 2022. doi:10.1103/PhysRevB.106.075119.

2021#

  • Martin Schlipf and Feliciano Giustino. Dynamic Rashba-Dresselhaus effect. Phys. Rev. Lett., 127(23):237601, 2021. doi:10.1103/PhysRevLett.127.237601.

  • Feliciano Giustino, Jin Hong Lee, Felix Trier, Manuel Bibes, Stephen M Winter, Roser Valentí, Young-Woo Son, Louis Taillefer, Christoph Heil, Adriana I Figueroa, and others. The 2021 quantum materials roadmap. J. Phys.: Mater., 3(4):042006, 2021. doi:10.1088/2515-7639/abb74e.

  • Murali Gedda, Emre Yengel, Hendrik Faber, Fabian Paulus, Joshua A Kreß, Ming-Chun Tang, Siyuan Zhang, Christina A Hacker, Prashant Kumar, Dipti R Naphade, and others. Ruddlesden-Popper-phase hybrid halide perovskite/small-molecule organic blend memory transistors. Adv. Mater., 33(7):2003137, 2021. doi:https://doi.org/10.1002/adma.202003137.

  • Laura Schade, Suhas Mahesh, George Volonakis, Marios Zacharias, Bernard Wenger, Felix Schmidt, Sameer Vajjala Kesava, Dharmalingam Prabhakaran, Mojtaba Abdi-Jalebi, Markus Lenz, and others. Crystallographic, optical, and electronic properties of the Cs₂AgBi₁₋ₓInₓBr₆ double perovskite: Understanding the fundamental photovoltaic efficiency challenges. ACS En. Lett., 6(3):1073, 2021. doi:10.1021/acsenergylett.0c02524.

  • Nourdine Zibouche, Martin Schlipf, and Feliciano Giustino. GW band structure of monolayer MoS₂ using the SternheimerGW method and effect of dielectric environment. Phys. Rev. B, 103(12):125401, 2021. doi:10.1103/PhysRevB.103.125401.

  • Mengke Liu, Joshua Leveillee, Shuangzan Lu, Jia Yu, Hyunsue Kim, Cheng Tian, Youguo Shi, Keji Lai, Chendong Zhang, Feliciano Giustino, and others. Monolayer 1T-NbSe₂ as a 2D-correlated magnetic insulator. Sci. Adv., 7(47):eabi6339, 2021. doi:10.1126/sciadv.abi6339.

  • Chelsea Q Xia, Jiali Peng, Samuel Poncé, Jay B Patel, Adam D Wright, Timothy W Crothers, Mathias Uller Rothmann, Juliane Borchert, Rebecca L Milot, Hans Kraus, and others. Limits to electrical mobility in lead-halide perovskite semiconductors. J. Phys. Chem. Lett., 12(14):3607, 2021. doi:10.1021/acs.jpclett.1c00619.

  • Tianlun Allan Huang, Marios Zacharias, D Kirk Lewis, Feliciano Giustino, and Sahar Sharifzadeh. Exciton-phonon interactions in monolayer germanium selenide from first principles. J. Phys. Chem. Lett., 12(15):3802, 2021. doi:10.1021/acs.jpclett.1c00264.

  • Joshua Leveillee, George Volonakis, and Feliciano Giustino. Phonon-limited mobility and electron-phonon coupling in lead-free halide double perovskites. J. Phys. Chem. Lett., 12(18):4474, 2021. doi:10.1021/acs.jpclett.1c00841.

  • Samuel Poncé, Francesco Macheda, Elena Roxana Margine, Nicola Marzari, Nicola Bonini, and Feliciano Giustino. First-principles predictions of Hall and drift mobilities in semiconductors. Phys. Rev. Res., 3(4):043022, 2021. doi:10.1103/physrevresearch.3.043022.

  • Sai Mu, Andrew JE Rowberg, Joshua Leveillee, Feliciano Giustino, and Chris G Van de Walle. First-principles study of electron transport in ScN. Phys. Rev. B, 104(7):075118, 2021. doi:10.1103/physrevb.104.075118.

  • Kevin Hurlbutt, Feliciano Giustino, Mauro Pasta, and George Volonakis. Electronic structure and electron-transport properties of three metal hexacyanoferrates. Chem. Mater., 33(17):7067, 2021. doi:10.1021/acs.chemmater.1c04167.

  • Chelsea Q Xia, Samuel Poncé, Jiali Peng, Aleksander M Ulatowski, Jay B Patel, Adam D Wright, Rebecca L Milot, Hans Kraus, Qianqian Lin, Laura M Herz, and others. Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI₃ single-crystal and polycrystalline perovskites. J. Phys.: Mater., 4(4):044017, 2021. doi:10.1088/2515-7639/ac22b9.

  • Viet-Anh Ha, George Volonakis, Hyungjun Lee, Marios Zacharias, and Feliciano Giustino. Quasiparticle band structure and phonon-induced band gap renormalization of the lead-free halide double perovskite Cs₂InAgCl₆. J. Phys. Chem. C, 125(39):21689, 2021. doi:10.1021/acs.jpcc.1c06542.

  • Marios Zacharias, Hélène Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C Kelires, and Ralph Ernstorfer. Efficient first-principles methodology for the calculation of the all-phonon inelastic scattering in solids. Phys. Rev. Lett., 127(20):207401, 2021. doi:10.1103/PhysRevLett.127.207401.

  • Marios Zacharias, Hélène Seiler, Fabio Caruso, Daniela Zahn, Feliciano Giustino, Pantelis C Kelires, and Ralph Ernstorfer. Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials. Phys. Rev. B, 104(20):205109, 2021. doi:10.1103/physrevb.104.205109.

2020#

  • Samuel Poncé, Wenbin Li, Sven Reichardt, and Feliciano Giustino. First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials. Rep. Prog. Phys., 83(3):036501, 2020. doi:10.1088/1361-6633/ab6a43.

  • Martin Schlipf, Henry Lambert, Nourdine Zibouche, and Feliciano Giustino. SternheimerGW: A program for calculating GW quasiparticle band structures and spectral functions without unoccupied states. Comp. Phys. Commun., 247:106856, 2020. doi:10.1016/j.cpc.2019.07.019.

  • Marios Zacharias and Feliciano Giustino. Theory of the special displacement method for electronic structure calculations at finite temperature. Phys. Rev. Res., 2(1):013357, 2020. doi:10.1103/PhysRevResearch.2.013357.

  • Wenbin Li and Feliciano Giustino. Many-body renormalization of the electron effective mass of InSe. Phys. Rev. B, 101(3):035201, 2020. doi:10.1103/PhysRevB.101.035201.

  • M-A Husanu, Lorenzo Vistoli, Carla Verdi, Anke Sander, Vincent Garcia, Julien Rault, Federico Bisti, Leonid L Lev, Thorsten Schmitt, Feliciano Giustino, and others. Electron-polaron dichotomy of charge carriers in perovskite oxides. Commun. Phys., 3(1):62, 2020. doi:10.1038/s42005-020-0330-6.

  • Hari Paudyal, Samuel Poncé, Feliciano Giustino, and Elena R Margine. Superconducting properties of MoTe₂ from ab initio anisotropic Migdal-Eliashberg theory. Phys. Rev. B, 101(21):214515, 2020. doi:10.1103/PhysRevB.101.214515.

  • Samuel Poncé and Feliciano Giustino. Structural, electronic, elastic, power, and transport properties of β-Ga₂O₃ from first principles. Phys. Rev. Res., 2(3):033102, 2020. doi:10.1103/PhysRevResearch.2.033102.

  • Nicholas B. Brookes, Davide Betto, Kun Cao, Yi Lu, Kurt Kummer, and Feliciano Giustino. Spin waves in metallic iron and nickel measured by soft X-ray resonant inelastic scattering. Phys. Rev. B, 102(6):064412, 2020. doi:10.1103/PhysRevB.102.064412.

  • Adam D Wright, George Volonakis, Juliane Borchert, Christopher L Davies, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Intrinsic quantum confinement in formamidinium lead triiodide perovskite. Nat. Mater., 19(11):1201, 2020. doi:https://doi.org/10.1038/s41563-020-0774-9.

  • Francesco Macheda, Samuel Poncé, Feliciano Giustino, and Nicola Bonini. Theory and computation of Hall scattering factor in graphene. Nano Lett., 20(12):8861, 2020. doi:10.1021/acs.nanolett.0c03874.

2019#

  • Weng Hong Sio, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Polarons from first principles, without supercells. Phys. Rev. Lett., 122(24):246403, 2019. doi:10.1103/PhysRevLett.122.246403.

  • Samuel Poncé, Martin Schlipf, and Feliciano Giustino. Origin of low carrier mobilities in halide perovskites. ACS En. Lett,, 4(2):456, 2019. doi:10.1021/acsenergylett.8b02346.

  • Wenbin Li, Samuel Poncé, and Feliciano Giustino. Dimensional crossover in the carrier mobility of two-dimensional semiconductors: The case of InSe. Nano Lett., 19(3):1774, 2019. doi:10.1021/acs.nanolett.8b04799.

  • Christopher Trainer, Chi M Yim, Christoph Heil, Feliciano Giustino, Dorina Croitori, Vladimir Tsurkan, Alois Loidl, Efrain E Rodriguez, Chris Stock, and Peter Wahl. Manipulating surface magnetic order in iron telluride. Sci. Adv., 5(3):eaav3478, 2019. doi:10.1126/sciadv.aav3478.

  • George Volonakis, Nobuya Sakai, Henry J Snaith, and Feliciano Giustino. Oxide analogs of halide perovskites and the new semiconductor Ba₂AgIO₆. J. Phys. Chem. Lett., 10(8):1722, 2019. doi:10.1021/acs.jpclett.9b00193.

  • Weng Hong Sio, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Ab initio theory of polarons: Formalism and applications. Phys. Rev. B, 99(23):235139, 2019. doi:10.1103/PhysRevB.99.235139.

  • Chao-Sheng Lian, Christoph Heil, Xiaoyu Liu, Chen Si, Feliciano Giustino, and Wenhui Duan. Coexistence of superconductivity with enhanced charge density wave order in the two-dimensional limit of TaSe₂. J. Phys. Chem. Lett., 10(14):4076, 2019. doi:10.1021/acs.jpclett.9b01480.

  • Samuel Poncé, Debdeep Jena, and Feliciano Giustino. Route to high hole mobility in GaN via reversal of crystal-field splitting. Phys. Rev. Lett., 123(9):096602, 2019. doi:10.1103/PhysRevLett.123.096602.

  • Samuel Poncé, Debdeep Jena, and Feliciano Giustino. Hole mobility of strained GaN from first principles. Phys. Rev. B, 100(8):085204, 2019. doi:10.1103/PhysRevB.100.085204.

  • Christian Dette, Miguel A Pérez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Trellises of molecular oxygen on anatase TiO₂(101). J. Phys. Chem. C, 123(43):26170, 2019. doi:10.1021/acs.jpcc.9b04314.

  • Dmitry S Muratov, Artur R Ishteev, Dmitry A Lypenko, Vladislav O Vanyushin, Pavel Gostishev, Svetlana Perova, Danila S Saranin, Daniele Rossi, Matthias Auf der Maur, George Volonakis, and others. Slot-die-printed two-dimensional ZrS₃ charge transport layer for perovskite light-emitting diodes. ACS Appl. Mater. Interfaces, 11(51):48021, 2019. doi:10.1021/acsami.9b16457.

2018#

  • Kun Cao, Henry Lambert, Paolo G Radaelli, and Feliciano Giustino. Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials. Phys. Rev. B, 97(2):024420, 2018. doi:10.1103/PhysRevB.97.024420.

  • Marina R Filip, Xinlei Liu, Anna Miglio, Geoffroy Hautier, and Feliciano Giustino. Phase diagrams and stability of lead-free halide double perovskites Cs₂BB′X₆: B = Sb and Bi, B′ = Cu, Ag, and Au, and X = Cl, Br, and I. J. Phys. Chem. C, 122(1):158, 2018. doi:10.1021/acs.jpcc.7b10370.

  • Jin Zhang, Jia Zhang, Liujiang Zhou, Cai Cheng, Chao Lian, Jian Liu, Sergei Tretiak, Johannes Lischner, Feliciano Giustino, and Sheng Meng. Universal scaling of intrinsic resistivity in two-dimensional metallic borophene. Angew. Chem. Int. Ed., 57(17):4585, 2018. doi:10.1002/anie.201800087.

  • Christopher L Davies, Marina R Filip, Jay B Patel, Timothy W Crothers, Carla Verdi, Adam D Wright, Rebecca L Milot, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Bimolecular recombination in methylammonium lead triiodide perovskite is an inverse absorption process. Nat. Commun., 9(1):293, 2018. doi:10.1038/s41467-017-02670-2.

  • Urmimala Maitra, Robert A House, James W Somerville, Nuria Tapia-Ruiz, Juan G Lozano, Niccoló Guerrini, Rong Hao, Kun Luo, Liyu Jin, Miguel A Pérez-Osorio, and others. Oxygen redox chemistry without excess alkali-metal ions in (namgmn)o₂. Nat. Chem., 10(3):288, 2018. doi:10.1038/nchem.2923.

  • Wai-Yu Sit, Flurin D Eisner, Yen-Hung Lin, Yuliar Firdaus, Akmaral Seitkhan, Ahmed H Balawi, Frédéric Laquai, Claire H Burgess, Martyn A McLachlan, George Volonakis, and others. High-efficiency fullerene solar cells enabled by a spontaneously formed mesostructured CuSCN-nanowire heterointerface. Adv. Sci., 5(4):1700980, 2018. doi:10.1002/advs.201700980.

  • Samuel Poncé, Elena R Margine, and Feliciano Giustino. Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors. Phys. Rev. B, 97(12):121201, 2018. doi:10.1103/PhysRevB.97.121201.

  • Fabio Caruso, Carla Verdi, Samuel Poncé, and Feliciano Giustino. Electron-plasmon and electron-phonon satellites in the angle-resolved photoelectron spectra of n-doped anatase TiO₂. Phys. Rev. B, 97(16):165113, 2018. doi:10.1103/PhysRevB.97.165113.

  • Marina R Filip and Feliciano Giustino. The geometric blueprint of perovskites. Proc. Natl. Acad. Sci. U.S.A., 115(21):5397, 2018. doi:10.1073/pnas.1719179115.

  • Christian Dette, Miguel A Pérez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Atomic structure of water monolayer on anatase TiO₂(101) surface. J. Phys. Chem. C, 122(22):11954, 2018. doi:10.1021/acs.jpcc.8b04210.

  • George Volonakis and Feliciano Giustino. Surface properties of lead-free halide double perovskites: possible visible-light photo-catalysts for water splitting. Appl. Phys. Lett., 2018. doi:10.1063/1.5035274.

  • Jonathon Mark Riley, F Caruso, C Verdi, LB Duffy, Matthew David Watson, Lewis Bawden, K Volckaert, G Van Der Laan, T Hesjedal, M Hoesch, and others. Crossover from lattice to plasmonic polarons of a spin-polarised electron gas in ferromagnetic EuO. Nat. Commun., 9(1):2305, 2018. doi:10.1038/s41467-018-04749-w.

  • Rebecca J Sutton, Marina R Filip, Amir A Haghighirad, Nobuya Sakai, Bernard Wenger, Feliciano Giustino, and Henry J Snaith. Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI₃ by theory and experiment. ACS En. Lett., 3(8):1787, 2018. doi:10.1021/acsenergylett.8b00672.

  • Nourdine Zibouche, George Volonakis, and Feliciano Giustino. Graphene oxide/perovskite interfaces for photovoltaics. J. Phys. Chem. C, 122(29):16715, 2018. doi:10.1021/acs.jpcc.8b03230.

  • Christoph Heil, Martin Schlipf, and Feliciano Giustino. Quasiparticle GW band structures and Fermi surfaces of bulk and monolayer NbS₂. Phys. Rev. B, 98(7):075120, 2018. doi:10.1103/PhysRevB.98.075120.

  • Martin Schlipf, Samuel Poncé, and Feliciano Giustino. Carrier lifetimes and polaronic mass enhancement in the hybrid halide perovskite CH₃NH₃PbI₃ from multiphonon Fröhlich coupling. Phys. Rev. Lett., 121(8):086402, 2018. doi:10.1103/PhysRevLett.121.086402.

  • George Volonakis and Feliciano Giustino. Interfaces between graphene-related materials and MAPbI₃: Insights from first principles. Adv. Meter. Interf., 5(22):1800496, 2018. doi:10.1002/admi.201800496.

  • Miguel A Pérez-Osorio, Qianqian Lin, Richard T Phillips, Rebecca L Milot, Laura M Herz, Michael B Johnston, and Feliciano Giustino. Raman spectrum of the organic–inorganic halide perovskite CH₃NH₃PbI₃ from first principles and high-resolution low-temperature Raman measurements. J. Phys. Chem. C, 122(38):21703, 2018. doi:10.1021/acs.jpcc.8b04669.

2017#

  • Feliciano Giustino. Electron-phonon interactions from first principles. Rev. Mod. Phys., 89(1):015003, 2017. doi:10.1103/RevModPhys.89.015003.

  • Carla Verdi, Fabio Caruso, and Feliciano Giustino. Origin of the crossover from polarons to Fermi liquids in transition metal oxides. Nat. Commun., 8:15769, 2017. doi:10.1038/ncomms15769.

  • George Volonakis, Amir A Haghighirad, Rebecca L Milot, Weng H Sio, Marina R Filip, Bernard Wenger, Michael B Johnston, Laura M Herz, Henry J Snaith, and Feliciano Giustino. Cs₂InAgCl₆: A new lead-free halide double perovskite with direct band gap. J. Phys. Chem. Lett., 8(4):772, 2017. doi:10.1021/acs.jpclett.6b02682.

  • Christian Dette, Miguel A Perez-Osorio, Shai Mangel, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. Single-molecule vibrational spectroscopy of H₂O on anatase TiO₂(101). J. Phys. Chem. C, 121(2):1182, 2017. doi:10.1021/acs.jpcc.6b10379.

  • Nobuya Sakai, Amir Abbas Haghighirad, Marina R Filip, Pabitra K Nayak, Simantini Nayak, Alexandra Ramadan, Zhiping Wang, Feliciano Giustino, and Henry J Snaith. Solution-processed cesium hexabromopalladate Cs₂PdBr₆, for optoelectronic applications. J. Am. Chem. Soc., 139(17):6030, 2017. doi:10.1021/jacs.6b13258.

  • Fabio Caruso, Moritz Hoesch, Philipp Achatz, Jorge Serrano, Michael Krisch, Etienne Bustarret, and Feliciano Giustino. Non-adiabatic Kohn anomaly in heavily boron-doped diamond. Phys. Rev. Lett., 119:017001, 2017. doi:10.1103/PhysRevLett.119.017001.

  • George Volonakis, Amir Abbas Haghighirad, Henry J Snaith, and Feliciano Giustino. Route to stable lead-free double perovskites with the electronic structure of CH₃NH₃PbI₃: A case for mixed-cation [Cs/CH₃NH₃/CH(NH₂)₂]₂InBiBr₆. J. Phys. Chem. Lett., 8(16):3917, 2017. doi:10.1021/acs.jpclett.7b01584.

  • Christoph Heil, Samuel Poncé, Henry Lambert, Martin Schlipf, Elena R Margine, and Feliciano Giustino. Origin of superconductivity and latent charge density wave in NbS₂. Phys. Rev. Lett., 119(8):087003, 2017. doi:10.1103/PhysRevLett.119.087003.

  • Miguel A Perez-Osorio, Aurelie Champagne, Marios Zacharias, Gian-Marco Rignanese, and Feliciano Giustino. Van der Waals interactions and anharmonicity in the lattice vibrations, dielectric constants, effective charges, and infrared spectra of the organic–inorganic halide perovskite CH₃NH₃PbI₃. J. Phys. Chem. C, 121(34):18459, 2017. doi:10.1021/acs.jpcc.7b07121.

  • Paolo Giannozzi, Oliviero Andreussi, Thomas Brumme, Oana Bunau, M Buongiorno Nardelli, Matteo Calandra, Roberto Car, Carlo Cavazzoni, Davide Ceresoli, Matteo Cococcioni, and others. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys.: Condens. Matter, 29(46):465901, 2017. doi:10.1088/1361-648x/aa8f79.

2016#

  • Marina R Filip and Feliciano Giustino. Computational screening of homovalent lead substitution in organic-inorganic halide perovskites. J. Phys. Chem. C, 120(1):166, 2016. doi:10.1021/acs.jpcc.5b11845.

  • Keian Noori, Dimitrios Konios, Minas M Stylianakis, Emmanuel Kymakis, and Feliciano Giustino. Energy-level alignment and open-circuit voltage at graphene/polymer interfaces: Theory and experiment. 2D Mater., 3(1):015003, 2016. doi:10.1088/2053-1583/3/1/015003.

  • ER Margine, Henry Lambert, and Feliciano Giustino. Electron-phonon interaction and pairing mechanism in superconducting Ca-intercalated bilayer graphene. Sci. Rep., 2016. doi:10.1038/srep21414.

  • George Volonakis, Marina R Filip, Amir Abbas Haghighirad, Nobuya Sakai, Bernard Wenger, Henry J Snaith, and Feliciano Giustino. Lead-free halide double perovskites via heterovalent substitution of noble metals. J. Phys. Chem. Lett., 7(7):1254, 2016. doi:10.1021/acs.jpclett.6b00376.

  • Keian Noori, Hannes Hübener, Emmanuel Kymakis, and Feliciano Giustino. Modelling graphene quantum dot functionalization via ethylene-dinitrobenzoyl. Appl. Phys. Lett., 2016. doi:10.1063/1.4944906.

  • Marios Zacharias and Feliciano Giustino. One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization. Phys. Rev. B, 94(7):075125, 2016. doi:10.1103/PhysRevB.94.075125.

  • Samuel Poncé, Elena R Margine, Carla Verdi, and Feliciano Giustino. EPW: Electron-phonon coupling, transport and superconducting properties using maximally-localized Wannier functions. Comput. Phys. Commun., 209:116, 2016. doi:https://doi.org/10.1016/j.cpc.2016.07.028.

  • Adam D Wright, Carla Verdi, Rebecca L Milot, Giles E Eperon, Miguel A Pérez-Osorio, Henry J Snaith, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Electron-phonon coupling in hybrid lead halide perovskites. Nat. Commun., 7(1):11755, 2016. doi:10.1038/ncomms11755.

  • Machteld E Kamminga, Hong-Hua Fang, Marina R Filip, Feliciano Giustino, Jacob Baas, Graeme R Blake, Maria Antonietta Loi, and Thomas TM Palstra. Confinement effects in low-dimensional lead iodide perovskite hybrids. Chem. Mater., 28(13):4554, 2016. doi:10.1021/acs.chemmater.6b00809.

  • Marina R Filip, Samuel Hillman, Amir Abbas Haghighirad, Henry J Snaith, and Feliciano Giustino. Band gaps of the lead-free halide double perovskites Cs₂BiAgCl₆ and Cs₂BiAgBr₆ from theory and experiment. J. Phys. Chem. Lett., 7(13):2579, 2016. doi:10.1021/acs.jpclett.6b01041.

  • Branko Gumhalter, Vjekoslav Kovač, Fabio Caruso, Henry Lambert, and Feliciano Giustino. On the combined use of GW approximation and cumulant expansion in the calculations of quasiparticle spectra: The paradigm of Si valence bands. Phys. Rev. B, 94(3):035103, 2016. doi:10.1103/PhysRevB.94.035103.

  • Fabio Caruso and Feliciano Giustino. The GW plus cumulant method and plasmonic polarons: application to the homogeneous electron gas. Eur. Phys. J. B, 89(11):238, 2016. doi:10.1140/epjb/e2016-70028-4.

  • Fabio Caruso and Feliciano Giustino. Theory of electron-plasmon coupling in semiconductors. Phys. Rev. B, 94(11):115208, 2016. doi:10.1103/PhysRevB.94.115208.

  • Giles E Eperon, Tomas Leijtens, Kevin A Bush, Rohit Prasanna, Thomas Green, Jacob Tse-Wei Wang, David P McMeekin, George Volonakis, Rebecca L Milot, Richard May, and others. Perovskite-perovskite tandem photovoltaics with optimized band gaps. Science, 354(6314):861, 2016. doi:10.1126/science.aaf9717.

  • Feliciano Giustino and Henry J Snaith. Toward lead-free perovskite solar cells. ACS En. Lett., 1:1233, 2016. doi:10.1021/acsenergylett.6b00499.

2015#

  • Marios Zacharias, Christopher E Patrick, and Feliciano Giustino. Stochastic approach to phonon-assisted optical absorption. Phys. Rev. Lett., 115(17):177401, 2015. doi:10.1103/PhysRevLett.115.177401.

  • Kun Cao, Roger D Johnson, Natasha Perks, Feliciano Giustino, and Paolo G Radaelli. First-principles study of structurally modulated multiferroic CaMn₇O₁₂. Phys. Rev. B, 91(6):064422, 2015. doi:10.1103/PhysRevB.91.064422.

  • Kun Cao, Feliciano Giustino, and Paolo G. Radaelli. Theory of electromagnons in CuO. Phys. Rev. Lett., 114(19):197201, 2015. doi:10.1103/PhysRevLett.114.197201.

  • Fabio Caruso, Henry Lambert, and Feliciano Giustino. Band structures of plasmonic polarons. Phys. Rev. Lett., 114(14):146404, 2015. doi:10.1103/PhysRevLett.114.146404.

  • George Volonakis and Feliciano Giustino. Ferroelectric graphene-perovskite interfaces. J. Phys. Chem. Lett., 6(13):2496, 2015. doi:10.1021/acs.jpclett.5b01099.

  • Fabio Caruso and Feliciano Giustino. Spectral fingerprints of electron-plasmon coupling. Phys. Rev. B, 92(4):045123, 2015. doi:10.1103/PhysRevB.92.045123.

  • Etienne Quesnel, Frédéric Roux, Fabrice Emieux, Pascal Faucherand, Emmanuel Kymakis, George Volonakis, Feliciano Giustino, Beatriz Martín-García, Iwan Moreels, Selmiye Alkan Gürsel, and others. Graphene-based technologies for energy applications, challenges and perspectives. 2D Mater., 2(3):030204, 2015. doi:10.1088/2053-1583/2/3/030204.

  • Fabio Caruso, Marina R Filip, and Feliciano Giustino. Excitons in one-dimensional van der Waals materials: Sb₂S₃ nanoribbons. Phys. Rev. B, 92(12):125134, 2015. doi:10.1103/PhysRevB.92.125134.

  • Marina R Filip, Carla Verdi, and Feliciano Giustino. GW band structures and carrier effective masses of CH₃NH₃PbI₃ and hypothetical perovskites of the type APbI₃: A = NH₄, PH₄, AsH₄, and SbH₄. J. Phys. Chem. C, 119(45):25209, 2015. doi:10.1021/acs.jpcc.5b07891.

  • Carla Verdi and Feliciano Giustino. Fröhlich electron-phonon vertex from first principles. Phys. Rev. Lett., 115(17):176401, 2015. doi:10.1103/PhysRevLett.115.176401.

  • Miguel A Pérez-Osorio, Rebecca L Milot, Marina R Filip, Jay B Patel, Laura M Herz, Michael B Johnston, and Feliciano Giustino. Vibrational properties of the organic-inorganic halide perovskite CH₃NH₃PbI₃ from theory and experiment: Factor group analysis, first-principles calculations, and low-temperature infrared spectra. J. Phys. Chem. C, 119(46):25703, 2015. doi:10.1021/acs.jpcc.5b07432.

2014#

  • Christopher S Kley, Christian Dette, Gordon Rinke, Christopher E Patrick, Jan Čechal, Soon Jung Jung, Markus Baur, Michael Dürr, Stephan Rauschenbach, Feliciano Giustino, and others. Atomic-scale observation of multiconformational binding and energy level alignment of ruthenium-based photosensitizers on TiO₂ anatase. Nano Lett., 14(2):563, 2014. doi:10.1021/nl403717d.

  • Hannes Hübener and Feliciano Giustino. Time-dependent density functional theory using atomic orbitals and the self-consistent Sternheimer equation. Phys. Rev. B, 89(8):085129, 2014. doi:10.1103/PhysRevB.89.085129.

  • Christopher E Patrick and Feliciano Giustino. Structure of a water monolayer on the anatase TiO₂(101) surface. Phys. Rev. Appl., 2(1):014001, 2014. doi:10.1103/PhysRevApplied.2.014001.

  • Hannes Hübener and Feliciano Giustino. Linear optical response of finite systems using multishift linear system solvers. J. Chem. Phys., 2014. doi:10.1063/1.4890736.

  • ER Margine and Feliciano Giustino. Two-gap superconductivity in heavily n-doped graphene: Ab initio Migdal-Eliashberg theory. Phys. Rev. B, 90(1):014518, 2014. doi:10.1103/PhysRevB.90.014518.

  • Christopher E Patrick and Feliciano Giustino. Unified theory of electron-phonon renormalization and phonon-assisted optical absorption. J. Phys.: Condens. Matter, 26(36):365503, 2014. doi:10.1088/0953-8984/26/36/365503.

  • Marina R Filip, Giles E Eperon, Henry J Snaith, and Feliciano Giustino. Steric engineering of metal-halide perovskites with tunable optical band gaps. Nat. Commun., 5:5757, 2014. doi:10.1038/ncomms6757.

  • Christian Dette, Miguel A Pérez-Osorio, Christopher S Kley, Paul Punke, Christopher E Patrick, Peter Jacobson, Feliciano Giustino, Soon Jung Jung, and Klaus Kern. TiO₂ anatase with a bandgap in the visible region. Nano Lett., 14(11):6533, 2014. doi:10.1021/nl503131s.

  • Marina R Filip and Feliciano Giustino. GW quasiparticle band gap of the hybrid organic-inorganic perovskite CH₃NH₃PbI₃: Effect of spin-orbit interaction, semicore electrons, and self-consistency. Phys. Rev. B, 90(24):245145, 2014. doi:10.1103/PhysRevB.90.245145.

  • R. D. Johnson, K Cao, F Giustino, and P. G. Radaelli. CaBaCo₄O₇: A ferrimagnetic pyroelectric. Phys. Rev. B, 90:045129, 2014. doi:10.1103/PhysRevB.90.045129.

  • Kun Cao, R. D. Johnson, Feliciano Giustino, Paolo G. Radaelli, G. C Guo, and Lixin He. First-principles study of multiferroic RbFe(MoO₄)₂. Phys. Rev. B, 90:024402, 2014. doi:10.1103/PhysRevB.90.024402.

2013#

  • Elena Roxana Margine and Feliciano Giustino. Anisotropic Migdal-Eliashberg theory using Wannier functions. Phys. Rev. B, 87(2):024505, 2013. doi:10.1103/PhysRevB.87.024505.

  • Marina R Filip, Christopher E Patrick, and Feliciano Giustino. GW quasiparticle band structures of stibnite, antimonselite, bismuthinite, and guanajuatite. Phys. Rev. B, 87(20):205125, 2013. doi:10.1103/PhysRevB.87.205125.

  • Christopher E Patrick and Feliciano Giustino. Quantum nuclear dynamics in the photophysics of diamondoids. Nat. Commun., 4(1):2006, 2013. doi:10.1038/ncomms3006.

  • Henry Lambert and Feliciano Giustino. Ab initio Sternheimer-GW method for quasiparticle calculations using plane waves. Phys. Rev. B, 88(7):075117, 2013. doi:10.1103/PhysRevB.88.075117.

2012#

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. Inelastic carrier lifetime in bilayer graphene. Appl. Phys. Lett., 2012. doi:10.1063/1.3675877.

  • Christopher E Patrick and Feliciano Giustino. GW quasiparticle bandgaps of anatase TiO₂ starting from DFT+U. J. Phys.: Condens. Matter, 24(20):202201, 2012. doi:10.1088/0953-8984/24/20/202201.

  • Hannes Hübener, Miguel A Pérez-Osorio, Pablo Ordejón, and Feliciano Giustino. Performance of local orbital basis sets in the self-consistent Sternheimer method for dielectric matrices of extended systems. Eur. Phys. J. B, 85(9):1, 2012. doi:10.1140/epjb/e2012-30106-3.

  • Hannes Hübener, Miguel A Pérez-Osorio, Pablo Ordejón, and Feliciano Giustino. Dielectric screening in extended systems using the self-consistent sternheimer equation and localized basis sets. Phys. Rev. B, 85(24):245125, 2012. doi:10.1103/PhysRevB.85.245125.

  • Christopher E Patrick and Feliciano Giustino. Quantitative analysis of valence photoemission spectra and quasiparticle excitations at chromophore-semiconductor interfaces. Phys. Rev. Lett., 109(11):116801, 2012. doi:10.1103/PhysRevLett.109.116801.

  • Vasileia Filidou, Stephanie Simmons, Steven D Karlen, Feliciano Giustino, Harry L Anderson, and John JL Morton. Ultrafast entangling gates between nuclear spins using photo-excited triplet states. Nat. Phys., 8:596, 2012. doi:10.1038/nphys2353.

  • Jamie H Warner, Elena Roxana Margine, Masaki Mukai, Alexander W Robertson, Feliciano Giustino, and Angus I Kirkland. Dislocation-driven deformations in graphene. Science, 337(6091):209, 2012. doi:10.1126/science.1217529.

  • Harry I Fisher and Feliciano Giustino. Modeling the role of the fluorine dopant in the magnetic phase diagram of LaFeAsO₁₋ₓFₓ superconductors. Phys. Rev. B, 85(17):174519, 2012. doi:10.1103/PhysRevB.85.174519.

  • Vasileia Filidou, Davide Ceresoli, John JL Morton, and Feliciano Giustino. First-principles investigation of hyperfine interactions for nuclear spin entanglement in photoexcited fullerenes. Phys. Rev. B, 85(11):115430, 2012. doi:10.1103/PhysRevB.85.115430.

  • Chaw Keong Yong, Keian Noori, Michael Gao, Hannah J Joyce, Hark Hoe Tan, Chennupati Jagadish, Feliciano Giustino, Michael B Johnston, and Laura M Herz. Strong carrier lifetime enhancement in GaAs nanowires coated with semiconducting polymer. Nano Lett., 12(12):6293, 2012. doi:10.1021/nl3034027.

  • Keian Noori and Feliciano Giustino. Ideal energy-level alignment at the ZnO/P3HT photovoltaic interface. Adv. Funct. Mater., 22(24):5065, 2012. doi:10.1002/adfm.201201478.

2011#

  • Christopher E Patrick and Feliciano Giustino. O-1s core-level shifts at the anatase TiO₂(101)/N3 photovoltaic interface: Signature of H-bonded supramolecular assembly. Phys. Rev. B, 84(8):085330, 2011. doi:10.1103/PhysRevB.84.085330.

  • Christopher E Patrick and Feliciano Giustino. Structural and electronic properties of semiconductor-sensitized solar-cell interfaces. Adv. Funct. Mater., 21:4663, 2011. doi:10.1002/adfm.201101103.

2010#

  • Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Electron-phonon renormalization of the direct band gap of diamond. Phys. Rev. Lett., 105(26):265501, 2010. doi:10.1103/PhysRevLett.105.265501.

  • G Savini, AC Ferrari, and Feliciano Giustino. First-principles prediction of doped graphane as a high-temperature electron-phonon superconductor. Phys. Rev. Lett., 105(3):037002, 2010. doi:10.1103/PhysRevLett.105.037002.

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. GW method with the self-consistent Sternheimer equation. Phys. Rev. B, 81(11):115105, 2010. doi:10.1103/PhysRevB.81.115105.

  • Jesse Noffsinger, Feliciano Giustino, Brad D Malone, Cheol-Hwan Park, Steven G Louie, and Marvin L Cohen. EPW: a program for calculating the electron-phonon coupling using maximally-localized Wannier functions. Comput. Phys. Commun., 181(12):2140, 2010. doi:10.1016/j.cpc.2010.08.027.

  • Marcus Schaffry, Vasileia Filidou, Steven D Karlen, Erik M Gauger, Simon C Benjamin, Harry L Anderson, Arzhang Ardavan, G Andrew D Briggs, Kiminori Maeda, Kevin B Henbest, and others. Entangling remote nuclear spins linked by a chromophore. Phys. Rev. Lett., 104(20):200501, 2010. doi:10.1103/PhysRevLett.104.200501.

2009 (pre FG group)#

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. First-principles study of electron linewidths in graphene. Phys. Rev. Lett., 102(7):076803, 2009. doi:10.1103/PhysRevLett.102.076803.

  • Cheol-Hwan Park, Feliciano Giustino, Catalin D Spataru, Marvin L Cohen, and Steven G Louie. Angle-resolved photoemission spectra of graphene from first-principles calculations. Nano Lett., 9(12):4234, 2009. doi:10.1021/nl902448v.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Role of fluorine in the iron pnictides: Phonon softening and effective hole doping. Phys. Rev. Lett., 102(14):147003, 2009. doi:10.1103/PhysRevLett.102.147003.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. Origin of superconductivity in boron-doped silicon carbide from first principles. Phys. Rev. B, 79(10):104511, 2009. doi:10.1103/PhysRevB.79.104511.

2008#

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Small phonon contribution to the photoemission kink in the copper oxide superconductors. Nature, 452(7190):975, 2008. doi:10.1038/nature06874.

  • R Shaltaf, G-M Rignanese, Xavier Gonze, Feliciano Giustino, and Alfredo Pasquarello. Band offsets at the Si/SiO₂ interface from many-body perturbation theory. Phys. Rev. Lett., 100(18):186401, 2008. doi:10.1103/PhysRevLett.100.186401.

  • Cheol-Hwan Park, Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Electron-phonon interactions in graphene, bilayer graphene, and graphite. Nano Lett., 8(12):4229, 2008. doi:10.1021/nl801884n.

  • Cheol-Hwan Park, Feliciano Giustino, Jessica L McChesney, Aaron Bostwick, Taisuke Ohta, Eli Rotenberg, Marvin L Cohen, and Steven G Louie. Van Hove singularity and apparent anisotropy in the electron-phonon interaction in graphene. Phys. Rev. B, 77(11):113410, 2008. doi:10.1103/physrevb.77.113410.

  • Jesse Noffsinger, Feliciano Giustino, Steven G Louie, and Marvin L Cohen. First-principles study of superconductivity and fermi-surface nesting in ultrahard transition metal carbides. Phys. Rev. B, 77(18):180507, 2008. doi:10.1103/PhysRevB.77.180507.

  • Feliciano Giustino and Alfredo Pasquarello. First-principles theory of infrared absorption spectra at surfaces and interfaces: Application to the Si(100):H₂O surface. Phys. Rev. B, 78(7):075307, 2008. doi:10.1103/PhysRevB.78.075307.

2007#

  • Feliciano Giustino, Jonathan R Yates, Ivo Souza, Marvin L Cohen, and Steven G Louie. Electron-phonon interaction via electronic and lattice Wannier functions: Superconductivity in boron-doped diamond reexamined. Phys. Rev. Lett., 98(4):047005, 2007. doi:10.1103/PhysRevLett.98.047005.

  • Cheol-Hwan Park, Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Velocity renormalization and carrier lifetime in graphene from the electron-phonon interaction. Phys. Rev. Lett., 99(8):086804, 2007. doi:10.1103/PhysRevLett.99.086804.

  • Feliciano Giustino, Marvin L Cohen, and Steven G Louie. Electron-phonon interaction using Wannier functions. Phys. Rev. B, 76(16):165108, 2007. doi:10.1103/PhysRevB.76.165108.

  • Fabien Devynck, Feliciano Giustino, Peter Broqvist, and Alfredo Pasquarello. Structural and electronic properties of an abrupt 4H-SiC(0001)/SiO₂ interface model: Classical molecular dynamics simulations and density functional calculations. Phys. Rev. B, 76(7):075351, 2007. doi:10.1103/PhysRevB.76.075351.

  • Julien Godet, Feliciano Giustino, and Alfredo Pasquarello. Proton-induced fixed positive charge at the Si(100)-SiO₂ interface. Phys. Rev. Lett., 99(12):126102, 2007. doi:10.1103/PhysRevLett.99.126102.

2006#

  • Feliciano Giustino and Alfredo Pasquarello. Mixed Wannier-Bloch functions for electrons and phonons in periodic systems. Phys. Rev. Lett., 96(21):216403, 2006. doi:10.1103/PhysRevLett.96.216403.

2005#

  • Feliciano Giustino and Alfredo Pasquarello. Theory of atomic-scale dielectric permittivity at insulator interfaces. Phys. Rev. B., 71(14):144104, 2005. doi:10.1103/PhysRevB.71.144104.

  • Feliciano Giustino and Alfredo Pasquarello. Infrared spectra at surfaces and interfaces from first principles: Evolution of the spectra across the Si(100)-SiO₂ interface. Phys. Rev. Lett., 95(18):187402, 2005. doi:10.1103/PhysRevLett.95.187402.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Atomistic models of the Si(100)-SiO₂ interface: Structural, electronic and dielectric properties. J. Phys.: Conden. Matter, 17(21):S2065, 2005. doi:10.1088/0953-8984/17/21/003.

  • Feliciano Giustino and Alfredo Pasquarello. Electronic and dielectric properties of a suboxide interlayer at the silicon-oxide interface in MOS devices. Surf. Sci., 586(1):183, 2005. doi:10.1016/j.susc.2005.05.012.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Equivalent oxide thickness of a thin oxide interlayer in gate insulator stacks on silicon. Appl. Phys. Lett., 2005. doi:10.1063/1.1923185.

  • Fabien Devynck, Feliciano Giustino, and Alfredo Pasquarello. Abrupt model interface for the 4H-(1000)SiC-SiO₂ interface. Microelectro. Eng., 80:38, 2005. doi:10.1016/j.mee.2005.04.021.

  • Feliciano Giustino and Alfredo Pasquarello. Infrared properties of ultrathin oxides on Si(100). Microelectron. Eng., 80:420, 2005. doi:10.1016/j.mee.2005.04.025.

2004#

  • Feliciano Giustino, Paolo Umari, and Alfredo Pasquarello. Dielectric effect of a thin SiO₂ interlayer at the interface between silicon and high-κ oxides. Microelectron. Eng., 72(1):299, 2004. doi:10.1016/j.mee.2004.01.011.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Electronic structure at realistic Si(100)-SiO₂ interfaces. Jap. J. Appl. Phys., 43(11S):7895, 2004. doi:10.1143/jjap.43.7895.

2003#

  • Feliciano Giustino, Paolo Umari, and Alfredo Pasquarello. Dielectric fiscontinuity at interfaces in the atomic-scale limit: Permittivity of ultrathin oxide films on silicon. Phys. Rev. Lett., 91(26):267601, 2003. doi:10.1103/PhysRevLett.91.267601.

2002#

  • Jerome Boch, Frederic Saigne, Tierry Maurel, Feliciano Giustino, Laurant Dusseau, Ronald D. Schrimpf, Ken F. Galloway, J.P. David, Robert Ecoffet, J. Fesquet, and Jean Gasiot. Dose and dose-rate effects on NPN bipolar junction transistors irradiated at high temperature. IEEE Trans. Nucl. Sci., 49(3):1474, 2002. doi:10.1109/tns.2002.1039686.

  • Feliciano Giustino, Angelo Bongiorno, and Alfredo Pasquarello. Modeling of Si-2p core-level shifts at Si-(ZrO)ₓ(SiO)₁₋ₓ interfaces. Appl. Phys. Lett., 81:4233, 2002. doi:10.1063/1.1526172.

  • Jerome Boch, Frederic Saigne, V Mannoni, Feliciano Giustino, Ronald D Schrimpf, Laurent Dusseau, Ken F Galloway, J Fesquet, Jean Gasiot, and Robert Ecoffet. Model for high-temperature radiation effects in npn bipolar-junction transistors. IEEE Trans. Nucl. Sci., 49(6):2990, 2002. doi:10.1109/TNS.2002.805367.