Papers citing Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation
Computational Screening of p -Type Transparent Conducting Oxides Using the Optical Absorption Spectra and Oxygen-Vacancy Formation Energies
Physical Review Applied · 2023-03-20
Yu Kumagai
Read original paper ↗ ·Oxygen vacancies in α-(Al x Ga1−x )2O3 alloys: a first-principles study
Applied Physics Express · 2023-05-26
Takanori Ishii, Akira Takahashi, Teruya Nagafuji, Fumiyasu Oba
Read original paper ↗ ·Simple and effective screening parameter for range-separated dielectric-dependent hybrids
Physical review. B./Physical review. B · 2023-07-05
Subrata Jana, Arghya Ghosh, Lucian A. Constantin, Prasanjit Samal
Read original paper ↗ ·Reversing doping asymmetry in semiconductor thin films with external voltage
Physical review. B./Physical review. B · 2023-07-13
Kai Liu, Zhibin Yi, Guangfu Luo
Read original paper ↗ ·Computational design and exploration of nitride and oxide semiconductors
Journal of the Ceramic Society of Japan · 2023-07-31
Fumiyasu Oba
Read original paper ↗ ·Slab surface passivation and its application to band offset calculations for polar heterointerfaces of zinc-blende semiconductors
Physical Review Materials · 2023-08-08
Tianwei Wang, Fumiyasu Oba
Read original paper ↗ ·Density functional descriptions of interfacial electronic structure
Chemical Physics Reviews · 2023-08-23
Zhen–Fei Liu
Read original paper ↗ ·Absolute deformation potentials and absolute energy levels of III-N, ZnO, and II-IV-N2 semiconductors for optoelectronic applications
Journal of Physics D Applied Physics · 2023-12-28
Hongxu Luo, Wenhao Wu, Sai Lyu
Read original paper ↗ ·Customizing PBE exchange–correlation functionals: a comprehensive approach for band gap prediction in diverse semiconductors
Physical Chemistry Chemical Physics · 2024-01-01
Satadeep Bhattacharjee, Namitha Anna Koshi, Seung‐Cheol Lee
Read original paper ↗ ·Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a nonempirical range-separated dielectric-dependent hybrid: Comparison with many-body perturbation theory
Physical review. B./Physical review. B · 2024-01-17
Arghya Pratim Ghosh, Subrata Jana, Dimple Rani, Manoar Hossain, Manish K. Niranjan, Prasanjit Samal
Read original paper ↗ ·Modeling the Zigzag Curves of Transition Metal Ions’ Charge Transition Levels in Crystals
Inorganic Chemistry · 2024-03-04
Weiguo Jing, Jiaqi Tang, Mingzhe Liu, Chang‐Kui Duan
Read original paper ↗ ·Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning
Journal of the American Chemical Society · 2024-03-28
Shin Kiyohara, Yoyo Hinuma, Fumiyasu Oba
Read original paper ↗ ·Effect of heat treatment on improving OER activity of NiFeOOH based aerogels: A combined experimental and theoretical study
Molecular Catalysis · 2024-05-01
Lakhanlal Lakhanlal, Or Rimon, Wenjamin Moschkowitsch, Gili Cohen-Taguri, Lior Elbaz, Maytal Caspary Toroker
Read original paper ↗ ·Effects of atomic vibrations on the electronic structure and the photocatalytic efficiency of α-Fe2O3
Physical review. B./Physical review. B · 2024-05-13
Hongxu Luo, Sai Lyu
Read original paper ↗ ·Theoretical and data-driven approaches to semiconductors and dielectrics: from prediction to experiment
Science and Technology of Advanced Materials · 2024-11-04
Fumiyasu Oba, Takayuki Nagai, Ryoji Katsube, Yasuhide Mochizuki, Masatake Tsuji, Guillaume Deffrennes, Kota Hanzawa, Akitoshi Nakano, Akira Takahashi, Kei Terayama, Ryo Tamura, Hidenori Hiramatsu, Yoshitaro Nose, Hiroki Taniguchi
Read original paper ↗ ·First-principles study on defect levels of transition metal ions in near-inverse MgGa2O4
Optical Materials · 2024-12-12
Jiaqi Tang, Chang‐Kui Duan
Read original paper ↗ ·Density functional theory calculations of the electronic structure and dielectric properties of metal oxide systems Al2O3, MgO, Cu2O, TiO2, WO3
Journal of Electron Spectroscopy and Related Phenomena · 2024-12-21
Raul E. Gutierrez, Ivana Matanović, Maciej P. Polak, Dane D. Morgan, Edl Schamiloglu
Read original paper ↗ ·Hybrid density functionals as the workhorse of density functional theory for solids
Theoretical and computational chemistry · 2025-01-01
Lucian A. Constantin, Subrata Jana
Read original paper ↗ ·Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors
The Journal of Chemical Physics · 2025-02-10
Subrata Jana, Arghya Ghosh, Abhishek Bhattacharjee, Dimple Rani, Manoar Hossain, Prasanjit Samal
Read original paper ↗ ·Point Defects Analysis and Surface Property Prediction by Machine Learning
Materia Japan · 2025-02-28
Shin Kiyohara
Read original paper ↗ ·Surface reconstruction and band alignment of non-metallic spinel oxides from first principles
Acta Materialia · 2025-04-10
Tianwei Wang, Nobuya Sato, Fumiyasu Oba
Read original paper ↗ ·Ab-Initio investigation of the structural, electronic, mechanical, thermophysical, and optical properties of the Zintl-phase K₂AgSb ternary compound for optoelectronic applications
Next Materials · 2025-05-10
John Peter Kachira, Robinson Juma Musembi, Francis Wanjala Nyongesa, Mwende Mbilo, Martin Nyamunga, Ibrahim Musanyi
Read original paper ↗ ·Advancing excited-state properties of two-dimensional materials using a dielectric-dependent hybrid functional
Physical review. B./Physical review. B · 2025-05-28
Arghya Ghosh, Subrata Jana, Manoar Hossain, Dimple Rani, Szymon Śmiga, Prasanjit Samal
Read original paper ↗ ·Geometric Isomers of Bipyridinium in Lead Halide Perovskitoids
Inorganic Chemistry · 2025-06-06
Takuya Ohmi, Soumya Kundu, Hanyang Ye, Wen Zhou, Kanta Ogawa, Yuki Haruta, Alejandra M. Navarrete‐López, Takafumi Yamamoto, Makhsud I. Saidaminov
Read original paper ↗ ·Machine Learning Prediction of Charged Defect Formation Energies from Crystal Structures
Materia Japan · 2025-07-31
Yu Kumagai
Read original paper ↗ ·A snapshot of time-dependent density-functional theory
APL Computational Physics · 2025-10-06
Carsten A. Ullrich
Read original paper ↗ ·Computational exploration of novel polar oxides: From composition selection to crystal structure prediction
Physical Review Materials · 2025-11-18
Tomoya Gake, Daisuke Hirai, Sakyo Hirose
Read original paper ↗ ·Machine-Learning Prediction of Charged-Defect Formation Energies from Crystal Structures
Physical Review Letters · 2025-11-20
Shin Kiyohara, Chisa Shibui, Soungmin Bae, Yu Kumagai
Read original paper ↗ ·Theoretical insights into the bipyridine-coordinated single atom catalysis on MoS2 for CO2 reduction reaction
Applied Surface Science · 2025-11-20
Jinhua Ye, Yuehua Kong, Wei Lin
Read original paper ↗ ·Automated workflow for accurate high-throughput GW calculations using plane waves
npj Computational Materials · 2025-11-21
Lorenzo Varrassi, Florian Ellinger, Espen Flage−Larsen, Michael Wolloch, Georg Kresse, Nicola Marzari, Cesare Franchini
Read original paper ↗ ·Charge transition levels of Ti dopants in oxides: A dielectric-dependent hybrid DFT study
Physical Review Materials · 2025-12-01
Qianshan Quan, Longbing Shang, Chang-Kui Duan
Read original paper ↗ ·Optimization of periodic thickness on interface roughness in AlAs0.07Sb/AlSb superlattices
Materials Science in Semiconductor Processing · 2025-12-27
Le Qin, Renjie Wen, Jinyu Zhang, Jiaxin Yue, Fanlong Meng, Leran Zhao, Caixia Song, Zhongshan Zhang, Wenxin Wang, Hong Chen, Zhen Yan Deng
Read original paper ↗ ·Accurate surface and interfacial properties from a nonempirical range-separated dielectric-dependent hybrid functional
Physical review. B./Physical review. B · 2026-01-27
Arghya Ghosh, Subrata Jana, Dimple Rani, Szymon Śmiga, Manish K Niranjan, Prasanjit Samal
Read original paper ↗ ·First-principles band alignment engineering in polar and nonpolar orientations for wurtzite AlN, GaN, and B x Al 1 − x N alloys
Computational Materials Science · 2026-03-19
Cody L. Milne, Arunima K. Singh
Read original paper ↗ ·Bandgap engineering and catalysis-relevant H₂O adsorption on anatase TiO₂ (101): the role of Bi alloying and oxygen vacancies in Y1−xBixTiO₂ (Y = Ga, Al, In)
Reaction Kinetics Mechanisms and Catalysis · 2026-04-01
Azzeddine Charef, Fatima Ghebghoub
Read original paper ↗ ·