133 entries « 2 of 7 »

2018

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors

Samuel Poncé; Elena R Margine; Feliciano Giustino

Towards predictive many-body calculations of phonon-limited carrier mobilities in semiconductors Journal Article

Physical Review B, 97 , pp. 121201, 2018.

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Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2

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; Felix Massel; David M Pickup; Silvia Ramos; Xingye Lu; Daniel E McNally; Alan V Chadwick; Feliciano Giustino; Thorsten Schmitt; Laurent C Duda; Matthew R Roberts; Peter G Bruce

Oxygen redox chemistry without excess alkali-metal ions in Na2/3[Mg0.28Mn0.72]O2 Journal Article

Nature Chemistry, 10 (3), pp. 288-295, 2018.

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Raman spectrum of the organic-inorganic halide perovskite CH3NH3PbI3 from first principles and high-resolution low-temperature raman measurements

Miguel A Pérez-Osorio; Qianqian Lin; Richard T Phillips; Rebecca L Milot; Laura M Herz; Michael B Johnston; Feliciano Giustino

Raman spectrum of the organic-inorganic halide perovskite CH3NH3PbI3 from first principles and high-resolution low-temperature raman measurements Journal Article

The Journal of Physical Chemistry C, 122 (38), pp. 21703-21717, 2018.

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Interfaces between graphene-related materials and MAPbI3: Insights from first-principles

George Volonakis; Feliciano Giustino

Interfaces between graphene-related materials and MAPbI3: Insights from first-principles Journal Article

Advanced Materials Interfaces, 5 (22), pp. 1800496, 2018.

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Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment

Rebecca J Sutton; Marina R Filip; Amir A Haghighirad; Nobuya Sakai; Bernard Wenger; Feliciano Giustino; Henry J Snaith

Cubic or orthorhombic? Revealing the crystal structure of metastable black-phase CsPbI3 by theory and experiment Journal Article

ACS Energy Letters, 3 (8), pp. 1787-1794, 2018.

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Graphene oxide/perovskite interfaces for photovoltaics

Nourdine Zibouche; George Volonakis; Feliciano Giustino

Graphene oxide/perovskite interfaces for photovoltaics Journal Article

The Journal of Physical Chemistry C, 122 (29), pp. 16715-16726, 2018.

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Crossover from lattice to plasmonic polarons of a spin-polarised electron gas in ferromagnetic EuO

Jonathon M Riley; Frank Caruso; C Verdi; Liam B Duffy; Matthew D Watson; Lewis Bawden; Klara Volckaert; G van der Laan; Thorsten Hesjedal; Moritz Hoesch; Feliciano Giustino; Phil D C King

Crossover from lattice to plasmonic polarons of a spin-polarised electron gas in ferromagnetic EuO Journal Article

Nature Communications, 9 , pp. 2305, 2018.

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Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting

George Volonakis; Feliciano Giustino

Surface properties of lead-free halide double perovskites: Possible visible-light photo-catalysts for water splitting Journal Article

Applied Physics Letters, 112 (24), pp. 243901, 2018.

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Atomic structure of water monolayer on anatase TiO2(101) surface

Christian Dette; Miguel A Pérez-Osorio; Shai Mangel; Feliciano Giustino; Soon Jung Jung; Klaus Kern

Atomic structure of water monolayer on anatase TiO2(101) surface Journal Article

The Journal of Physical Chemistry C, 122 (22), pp. 11954-11960, 2018.

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The geometric blueprint of perovskites

Marina R Filip; Feliciano Giustino

The geometric blueprint of perovskites Journal Article

Proceedings of the National Academy of Sciences, 115 (21), pp. 5397–5402, 2018, ISSN: 0027-8424.

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Universal scaling of intrinsic resistivity in two-dimensional metallic borophene

Jin Zhang; Jia Zhang; Liujiang Zhou; Cai Cheng; Chao Lian; Jian Liu; Sergei Tretiak; Johannes Lischner; Feliciano Giustino; Sheng Meng

Universal scaling of intrinsic resistivity in two-dimensional metallic borophene Journal Article

Angewandte Chemie International Edition, 57 (17), pp. 4585-4589, 2018.

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High-efficiency fullerene solar cells enabled by a spontaneously formed mesostructured CuSCN-nanowire heterointerface

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; Feliciano Giustino; Thomas D Anthopoulos

High-efficiency fullerene solar cells enabled by a spontaneously formed mesostructured CuSCN-nanowire heterointerface Journal Article

Advanced Science, 5 (4), pp. 1700980, 2018.

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Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials

Kun Cao; Henry Lambert; Paolo G Radaelli; Feliciano Giustino

Ab initio calculation of spin fluctuation spectra using time-dependent density functional perturbation theory, plane waves, and pseudopotentials Journal Article

Physical Review B, 97 , pp. 024420, 2018.

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Bimolecular recombination in methylammonium lead triiodide perovskite is an inverse absorption process

Christopher Davies; Marina Filip; Jay Patel; Timothy Crothers; Carla Verdi; Adam Wright; Rebecca Milot; Feliciano Giustino; Michael Johnston; Laura Herz

Bimolecular recombination in methylammonium lead triiodide perovskite is an inverse absorption process Journal Article

Nature Communications, 9 , pp. 293, 2018.

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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

Marina R Filip; Xinlei Liu; Anna Miglio; Geoffroy Hautier; 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 Journal Article

The Journal of Physical Chemistry C, 122 (1), pp. 158-170, 2018.

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2017

Advanced capabilities for materials modelling with Quantum ESPRESSO

P Giannozzi; O Andreussi; T Brumme; O Bunau; Buongiorno M Nardelli; M Calandra; R Car; C Cavazzoni; D Ceresoli; M Cococcioni; N Colonna; I Carnimeo; Dal A Corso; S de Gironcoli; P Delugas; R A DiStasio; A Ferretti; A Floris; G Fratesi; G Fugallo; R Gebauer; U Gerstmann; F Giustino; T Gorni; J Jia; M Kawamura; H-Y Ko; A Kokalj; E Kü ç; M Lazzeri; M Marsili; N Marzari; F Mauri; N L Nguyen; H-V Nguyen; A Otero-de-la-Roza; L Paulatto; Ponc S é; D Rocca; R Sabatini; B Santra; M Schlipf; A P Seitsonen; A Smogunov; I Timrov; T Thonhauser; P Umari; N Vast; X Wu; S Baroni

Advanced capabilities for materials modelling with Quantum ESPRESSO Journal Article

Journal of Physics: Condensed Matter, 29 (46), pp. 465901, 2017.

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Origin of superconductivity and latent charge density wave in NbS2

Christoph Heil; Samuel Poncé; Henry Lambert; Martin Schlipf; Elena R Margine; Feliciano Giustino

Origin of superconductivity and latent charge density wave in NbS2 Journal Article

Physical Review Letters, 119 , pp. 087003, 2017.

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Nonadiabatic Kohn anomaly in heavily boron-doped diamond

Fabio Caruso; Moritz Hoesch; Philipp Achatz; Jorge Serrano; Michael Krisch; Etienne Bustarret; Feliciano Giustino

Nonadiabatic Kohn anomaly in heavily boron-doped diamond Journal Article

Physical Review Letters, 119 , pp. 017001, 2017.

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Electron-phonon interactions from first principles

Feliciano Giustino

Electron-phonon interactions from first principles Journal Article

Review of Modern Physics, 89 , pp. 015003, 2017.

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Van der Waals onteractions and anharmonicity in the lattice vibrations, dielectric constants, effective charges, and infrared spectra of the organic-inorganic halide perovskite CH3NH3PbI3

Miguel A Pérez-Osorio; Aurélie Champagne; Marios Zacharias; Gian-Marco Rignanese; Feliciano Giustino

Van der Waals onteractions and anharmonicity in the lattice vibrations, dielectric constants, effective charges, and infrared spectra of the organic-inorganic halide perovskite CH3NH3PbI3 Journal Article

The Journal of Physical Chemistry C, 121 (34), pp. 18459-18471, 2017.

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133 entries « 2 of 7 »