Papers citing Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation
Designing porous electronic thin-film devices: band offsets and heteroepitaxy
Faraday Discussions · 2017
Keith T. Butler, Christopher H. Hendon, Aron Walsh
Read original paper ↗ ·Prediction of Fundamental Properties of Semiconductors and Materials Exploration Using First-Principles Calculations
Materia Japan · 2017
Fumiyasu Oba, Yoyo Hinuma, Yu Kumagai
Read original paper ↗ ·Theory of ionization potentials of nonmetallic solids
Physical review. B./Physical review. B · 2017
Yu Kumagai, Keith T. Butler, Aron Walsh, Fumiyasu Oba
Read original paper ↗ ·Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
Physical review. B./Physical review. B · 2017
Yoyo Hinuma, Hiroyuki Hayashi, Yu Kumagai, Isao Tanaka, Fumiyasu Oba
Read original paper ↗ ·Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-bodyGWand experiments
Journal of Physics Condensed Matter · 2017
Matteo Gerosa, C. E. Bottani, Cristiana Di Valentin, Giovanni Onida, Gianfranco Pacchioni
Read original paper ↗ ·Hybrid Density Functional Study of the Local Structures and Energy Levels of CaAl2O4:Ce3+
The Journal of Physical Chemistry A · 2018
Bibo Lou, Weiguo Jing, Liren Lou, Yongfan Zhang, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·Doubly Screened Hybrid Functional: An Accurate First-Principles Approach for Both Narrow- and Wide-Gap Semiconductors
The Journal of Physical Chemistry Letters · 2018
Zhi‐Hao Cui, Yuechao Wang, Min‐Ye Zhang, Xi Xu, Hong Yi Jiang
Read original paper ↗ ·Deep vs shallow nature of oxygen vacancies and consequent n -type carrier concentrations in transparent conducting oxides
Physical Review Materials · 2018
John Buckeridge, C. Richard A. Catlow, Matthew R. Farrow, Andrew James Logsdail, David O. Scanlon, Thomas W. Keal, Paul Sherwood, Scott M. Woodley, Alexey A. Sokol, Aron Walsh
Read original paper ↗ ·Design and exploration of semiconductors from first principles: A review of recent advances
Applied Physics Express · 2018
Fumiyasu Oba, Yu Kumagai
Read original paper ↗ ·High‐Mobility p‐Type and n‐Type Copper Nitride Semiconductors by Direct Nitriding Synthesis and In Silico Doping Design
Advanced Materials · 2018
Kosuke Matsuzaki, Kou Harada, Yu Kumagai, Shogo Koshiya, Koji Kimoto, Shigenori Ueda, Masato Sasase, Akihiro Maeda, Tomofumi Susaki, Masaaki Kitano, Fumiyasu Oba, Hideo Hosono
Read original paper ↗ ·Nonempirical dielectric-dependent hybrid functional with range separation for semiconductors and insulators
Physical Review Materials · 2018
Wei Chen, Giacomo Miceli, Gian‐Marco Rignanese, Alfredo Pasquarello
Read original paper ↗ ·Adsorption of PTCDA on NaCl Surfaces with Color Centers: Charge Transfer and Formation of Radical Ions
The Journal of Physical Chemistry C · 2018
Manuel Hochheim, Thomas Bredow
Read original paper ↗ ·Effects of composition, crystal structure, and surface orientation on band alignment of divalent metal oxides: A first-principles study
Physical Review Materials · 2018
Yoyo Hinuma, Yu Kumagai, Isao Tanaka, Fumiyasu Oba
Read original paper ↗ ·Lead-free double perovskites Cs 2 InCuCl 6 and (CH 3 NH 3 ) 2 InCuCl 6 : electronic, optical, and electrical properties
Nanoscale · 2019
Hung Q. Pham, Russell J. Holmes, Eray S. Aydil, Laura Gagliardi
Read original paper ↗ ·Band Offset Models of Three-Dimensionally Bonded Semiconductors and Insulators
The Journal of Physical Chemistry C · 2019
Yuzheng Guo, Huixian Li, Stewart J. Clark, John Robertson
Read original paper ↗ ·Influence of Spin State and Cation Distribution on Stability and Electronic Properties of Ternary Transition-Metal Oxides
ACS Omega · 2019
Anna C. Ulpe, Katharina C. L. Bauerfeind, Thomas Bredow
Read original paper ↗ ·Bulklike band-offset mystery solved through energy minimization: Lessons from perovskite oxide heterojunctions
Physical review. B./Physical review. B · 2019
R. T. Tung, Leeor Kronik
Read original paper ↗ ·Machine-Learning-Assisted Development and Theoretical Consideration for the Al2Fe3Si3 Thermoelectric Material
ACS Applied Materials & Interfaces · 2019
Zhufeng Hou, Yoshiki Takagiwa, Yoshikazu Shinohara, Yibin Xu, Koji Tsuda
Read original paper ↗ ·First-principles study of self-trapped holes and acceptor impurities in Ga2O3 polymorphs
Physical Review Materials · 2019
Tomoya Gake, Yu Kumagai, Fumiyasu Oba
Read original paper ↗ ·Thermodynamics, Electronic Structure, and Vibrational Properties of Sn n (S1– x Se x ) m Solid Solutions for Energy Applications
Chemistry of Materials · 2019
David S. D. Gunn, Jonathan Michael Skelton, Lee A. Burton, Sebastian Metz, Stephen C. Parker
Read original paper ↗ ·Pressure-induced novel metallic phase in non-stoichiometric cadmium selenides: A first-principles study
Computational Materials Science · 2019
Yingqi Cui, Jinhai Gao, Jie Zhang, Chenggang Li, Yanan Tang, Hao Tian
Read original paper ↗ ·Band alignment at surfaces and heterointerfaces of Al2O3 , Ga2O3 , In2O3 , and related group-III oxide polymorphs: A first-principles study
Physical Review Materials · 2019
Yoyo Hinuma, Tomoya Gake, Fumiyasu Oba
Read original paper ↗ ·Assessing model-dielectric-dependent hybrid functionals on the antiferromagnetic transition-metal monoxides MnO, FeO, CoO, and NiO
Journal of Physics Condensed Matter · 2019
Peitao Liu, Cesare Franchini, Martijn Marsman, Georg Kresse
Read original paper ↗ ·Effect of annealing in zinc vapors on charge trapping properties of ZnSe, ZnSe(Te) and ZnSe(Al) scintillation crystals: Revealing the mechanisms by DFT computational studies
Optical Materials · 2019
Yu. Hizhnyi, S. Nedilko, Viktor Borysiuk, V. Chornii, I. A. Rybalka, Serhiy M. Galkin, І.А. Tupitsyna, Nickolai I. Klyui
Read original paper ↗ ·Band alignment of III-N, ZnO and II–IV-N 2 semiconductors from the electron affinity rule
Journal of Physics D Applied Physics · 2019
Sai Lyu, Walter R. L. Lambrecht
Read original paper ↗ ·Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?
Journal of Chemical Theory and Computation · 2019
Tilak Das, Giovanni Di Liberto, Sergio Tosoni, Gianfranco Pacchioni
Read original paper ↗ ·Hybrid functionals approach for the study of the properties of complex materials for photovoltaic applications
Venue not supplied by source · 2019
Fabien Lafond
Read original paper ↗ ·Examination of high-throughput hybrid calculations using coarser reciprocal space meshes
Current Applied Physics · 2019
Ji‐Sang Park
Read original paper ↗ ·Low-cost alternatives to the Bethe-Salpeter equation: Towards simple hybrid functionals for excitonic effects in solids
Physical Review Research · 2020
Jiuyu Sun, Jinlong Yang, Carsten A. Ullrich
Read original paper ↗ ·Computational functionality‐driven design of semiconductors for optoelectronic applications
InfoMat · 2020
Zhun Liu, Guangren Na, Fuyu Tian, Liping Yu, Jingbo Li, Lijun Zhang
Read original paper ↗ ·Time-dependent density-functional theory for periodic solids: assessment of excitonic exchange–correlation kernels
Electronic Structure · 2020
Young‐Moo Byun, Jiuyu Sun, Carsten A. Ullrich
Read original paper ↗ ·Influence of interlayer GeOx thickness on band alignment of Al2O3/GeOx/Ge structure
Materials Science in Semiconductor Processing · 2020
Jinjuan Xiang, Tingting Li, Jiahan Yu, Xiaolei Wang, Xueli Ma, Jianfeng Gao, Chao Zhao, Wenwu Wang
Read original paper ↗ ·Hybrid band offset calculation for heterojunction interfaces between disparate semiconductors
Applied Physics Letters · 2020
Zhaofu Zhang, Yuzheng Guo, Haichang Lu, Stewart J. Clark, John Robertson
Read original paper ↗ ·Surface reconstruction and band alignment of nonmetallic A(II)B(IV)O3 perovskites
Physical Review Materials · 2020
Ha‐Jun Sung, Yasuhide Mochizuki, Fumiyasu Oba
Read original paper ↗ ·Accuracy of Hybrid Functionals with Non-Self-Consistent Kohn–Sham Orbitals for Predicting the Properties of Semiconductors
Journal of Chemical Theory and Computation · 2020
Jonathan Michael Skelton, David S. D. Gunn, Sebastian Metz, Stephen C. Parker
Read original paper ↗ ·Ab initio construction of symmetry-adapted k·p Hamiltonians for the electronic structure of semiconductors
Physical review. B./Physical review. B · 2020
Milan Jocić, Nenad Vukmirović
Read original paper ↗ ·Ab Initio Positioning of the Valence and Conduction Bands of Bulk Photocatalysts: Proposition of Absolute Reference Energy
The Journal of Physical Chemistry C · 2020
Tilak Das, Xavier Rocquefelte, Stéphane Jobic
Read original paper ↗ ·Band alignment at β -Ga2O3/III-N (III = Al, Ga) interfaces through hybrid functional calculations
Applied Physics Letters · 2020
Sai Lyu, Alfredo Pasquarello
Read original paper ↗ ·Optical properties of Cs Cu 2 X 3 ( X = Cl , Br , and I ) : A comparative study between hybrid time-dependent density-functional theory and the Bethe-Salpeter equation
Physical Review Materials · 2020
Jiuyu Sun, Carsten A. Ullrich
Read original paper ↗ ·Steric hindrance dependence on the spin and morphology properties of highly oriented self-doped organic small molecule thin films
Materials Advances · 2020
Daniel Powell, Eric V. Campbell, Laura Flannery, Jonathan Ogle, Sarah E. Soss, Luisa Whittaker‐Brooks
Read original paper ↗ ·Surface activation by electron scavenger metal nanorod adsorption on TiH 2 , TiC, TiN, and Ti 2 O 3
Physical Chemistry Chemical Physics · 2021
Yoyo Hinuma, Shinya Mine, Takashi Toyao, Zen Maeno, Ken‐ichi Shimizu
Read original paper ↗ ·First-principles study of electronic structures and elasticity of Al 2 Fe 3 Si 3
Journal of Physics Condensed Matter · 2021
Zhufeng Hou, Yoshiki Takagiwa, Yoshikazu Shinohara, Yibin Xu, Koji Tsuda
Read original paper ↗ ·Metal Substitution in Rutile TiO2: Segregation Energy and Conductivity
Journal of Electronic Materials · 2021
Katharina C. L. Bauerfeind, Joachim Laun, Marvin L. Frisch, Ralph Kraehnert, Thomas Bredow
Read original paper ↗ ·Recommendation of interstitial hydrogen positions in metal oxides
Computational Materials Science · 2021
Naoki Tsunoda, Yu Kumagai, Fumiyasu Oba
Read original paper ↗ ·Insights into oxygen vacancies from high-throughput first-principles calculations
Physical Review Materials · 2021
Yu Kumagai, Naoki Tsunoda, Akira Takahashi, Fumiyasu Oba
Read original paper ↗ ·Defect formation and carrier compensation in layered oxychalcogenide La 2 CdO 2 Se 2 : an insight from first principles
Journal of Materials Chemistry C · 2022
Tomoya Gake, Yu Kumagai, Akira Takahashi, Hidenori Hiramatsu, Fumiyasu Oba
Read original paper ↗ ·Robust type-I band alignment in ZnS nanowire/MoTe2 nanotube van der Waals heterostructures
Chemical Physics Letters · 2022
Xingyi Tan, Bingchao Xu, Youchang Jiang, Dahua Ren
Read original paper ↗ ·Best practices for first-principles simulations of epitaxial inorganic interfaces
Journal of Physics Condensed Matter · 2022
Derek Dardzinski, Maituo Yu, Saeed Moayedpour, Noa Marom
Read original paper ↗ ·Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study
Physical review. B./Physical review. B · 2022
Weiguo Jing, Mingzhe Liu, Xiantao Wei, Chong‐Geng Ma, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·First-principles LCPAO approach for insulators under finite electric fields with forces
Computer Physics Communications · 2022
Naoya Yamaguchi, Fumiyuki Ishii
Read original paper ↗ ·