Discovering lead-free perovskite solar materials with a split-anion approach YY Sun, J Shi, J Lian, W Gao, ML Agiorgousis, P Zhang, S Zhang
Nanoscale 8 (12), 6284-6289, 2016
145 2016 Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects W Gao, X Gao, TA Abtew, YY Sun, S Zhang, P Zhang
Physical Review B 93 (8), 085202, 2016
97 2016 Speeding up GW calculations to meet the challenge of large scale quasiparticle predictions W Gao, W Xia, X Gao, P Zhang
Scientific reports 6 (1), 36849, 2016
84 2016 Optically Driven Magnetic Phase Transition of Monolayer RuCl3 Y Tian, W Gao, EA Henriksen, JR Chelikowsky, L Yang
Nano Letters 19 (11), 7673-7680, 2019
71 2019 On the applicability of hybrid functionals for predicting fundamental properties of metals W Gao, TA Abtew, T Cai, YY Sun, S Zhang, P Zhang
Solid State Communications 234, 10-13, 2016
65 2016 Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U Y Zhang, J Zhang, W Gao, TA Abtew, Y Wang, P Zhang, W Zhang
The Journal of chemical physics 139 (18), 2013
60 2013 Defect tolerance in chalcogenide perovskite photovoltaic material BaZrS3 X Wu, W Gao, J Chai, C Ming, M Chen, H Zeng, P Zhang, S Zhang, ...
Science China Materials 64 (12), 2976-2986, 2021
56 2021 Quasiparticle band structures of CuCl, CuBr, AgCl, and AgBr: The extreme case W Gao, W Xia, Y Wu, W Ren, X Gao, P Zhang
Physical Review B 98 (4), 045108, 2018
46 2018 Prediction of protected band edge states and dielectric tunable quasiparticle and excitonic properties of monolayer MoSi2 N4 Y Wu, Z Tang, W Xia, W Gao, F Jia, Y Zhang, W Zhu, W Zhang, P Zhang
npj Computational Materials 8 (1), 129, 2022
40 2022 Prediction of intrinsic ferroelectricity and large piezoelectricity in monolayer arsenic chalcogenides W Gao, JR Chelikowsky
Nano Letters 20 (11), 8346-8352, 2020
40 2020 Theory of Oxygen-Boron Vacancy Defect in Cubic Boron Nitride: A Diamond TA Abtew, W Gao, X Gao, YY Sun, SB Zhang, P Zhang
Physical review letters 113 (13), 136401, 2014
36 2014 Accelerating time-dependent density functional theory and GW calculations for molecules and nanoclusters with symmetry adapted interpolative separable density fitting W Gao, JR Chelikowsky
Journal of Chemical Theory and Computation 16 (4), 2216-2223, 2020
29 2020 Engineering the near-edge electronic structure of SnSe through strains Y Wu, W Xia, W Gao, W Ren, P Zhang
Physical Review Applied 8 (3), 034007, 2017
28 2017 Quasiparticle electronic structure of honeycomb C3N: from monolayer to bulk Y Wu, W Xia, W Gao, F Jia, P Zhang, W Ren
2D Materials 6 (1), 015018, 2018
25 2018 Real-Space Based Benchmark of G0 W0 Calculations on GW100: Effects of Semicore Orbitals and Orbital Reordering W Gao, JR Chelikowsky
Journal of Chemical Theory and Computation 15 (10), 5299-5307, 2019
21 2019 Inverse Magnetocaloric Effect in Altermagnetic 2D Non‐van der Waals FeX (X= S and Se) Semiconductors Q Liu, J Kang, P Wang, W Gao, Y Qi, J Zhao, X Jiang
Advanced Functional Materials 34 (37), 2402080, 2024
19 2024 Multiferroicity in a Two-Dimensional Non-van der Waals Crystal of AgCr2 X4 (X = S or Se) Y Zhao, Q Liu, F Zhang, X Jiang, W Gao, J Zhao
The Journal of Physical Chemistry Letters 13 (48), 11346-11353, 2022
13 2022 Strong Dzyaloshinskii-Moriya interaction in monolayer F Zhang, X Li, Y Wu, X Wang, J Zhao, W Gao
Physical Review B 106 (10), L100407, 2022
12 2022 Combined subsampling and analytical integration for efficient large-scale G W calculations for 2D systems W Xia, W Gao, G Lopez-Candales, Y Wu, W Ren, W Zhang, P Zhang
npj Computational Materials 6 (1), 118, 2020
12 2020 Giant excitonic effects in vacancy-ordered double perovskites F Zhang, W Gao, GJ Cruz, Y Sun, P Zhang, J Zhao
Physical Review B 107 (23), 235119, 2023
10 2023 
Peihong ZhangProfessor of Physics, University at Buffaloبريد إلكتروني تم التحقق منه على buffalo.edu
