| Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional J Sun, RC Remsing, Y Zhang, Z Sun, A Ruzsinszky, H Peng, Z Yang, ... Nature chemistry 8 (9), 831-836, 2016 | 868 | 2016 |
| SCAN+rVV10: A promising van der Waals density functional H Peng, ZH Yang, J Sun, JP Perdew arXiv preprint arXiv:1510.05712, 2015 | 653* | 2015 |
| Understanding band gaps of solids in generalized Kohn–Sham theory JP Perdew, W Yang, K Burke, Z Yang, EKU Gross, M Scheffler, ... Proceedings of the National Academy of Sciences 114 (11), 2801-2806, 2017 | 500 | 2017 |
| Origin and enhancement of hole-induced ferromagnetism in first-row d0 semiconductors H Peng, HJ Xiang, SH Wei, SS Li, JB Xia, J Li Physical Review Letters 102 (1), 017201, 2009 | 463 | 2009 |
| Energetics of MnO2 polymorphs in density functional theory DA Kitchaev, H Peng, Y Liu, J Sun, JP Perdew, G Ceder Physical Review B 93 (4), 045132, 2016 | 261 | 2016 |
| Efficient first-principles prediction of solid stability: Towards chemical accuracy Y Zhang, DA Kitchaev, J Yang, T Chen, ST Dacek, RA Sarmiento-Pérez, ... Npj Computational Materials 4 (1), 1-6, 2018 | 193 | 2018 |
| More realistic band gaps from meta-generalized gradient approximations: Only in a generalized Kohn-Sham scheme Z Yang, H Peng, J Sun, JP Perdew Physical Review B 93 (20), 205205, 2016 | 183 | 2016 |
| A computational framework for automation of point defect calculations A Goyal, P Gorai, H Peng, S Lany, V Stevanović Computational Materials Science 130, 1-9, 2017 | 174 | 2017 |
| Possible origin of ferromagnetism in undoped anatase TiO2 H Peng, J Li, SS Li, JB Xia Physical Review B 79 (9), 092411, 2009 | 158 | 2009 |
| Evaluation of photovoltaic materials within the Cu-Sn-S family P Zawadzki, LL Baranowski, H Peng, ES Toberer, DS Ginley, W Tumas, ... Applied Physics Letters 103 (25), 253902, 2013 | 141 | 2013 |
| Convergence of density and hybrid functional defect calculations for compound semiconductors H Peng, DO Scanlon, V Stevanovic, J Vidal, GW Watson, S Lany Physical Review B 88 (11), 115201, 2013 | 121 | 2013 |
| Rehabilitation of the Perdew-Burke-Ernzerhof generalized gradient approximation for layered materials H Peng, JP Perdew Physical Review B 95 (8), 081105(R), 2017 | 118 | 2017 |
| First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2 H Peng, J Li, SS Li, JB Xia Journal of Physics: Condensed Matter 20 (12), 125207, 2008 | 111 | 2008 |
| Giant Gating Tunability of Optical Refractive Index in Transition Metal Dichalcogenide Monolayers Y Yu, Y Yu, L Huang, H Peng, L Xiong, L Cao Nano Letters 17, 3613-3618, 2017 | 110 | 2017 |
| Semiconducting transition-metal oxides based on d5 cations: Theory for MnO and Fe2O3 H Peng, S Lany Physical Review B 85 (20), 201202(R), 2012 | 91 | 2012 |
| Influence of ZnS and MgO shell on the photoluminescence properties of ZnO core/shell nanowires XQ Meng, H Peng, YQ Gai, J Li The Journal of Physical Chemistry C 114 (3), 1467-1471, 2010 | 83 | 2010 |
| Electronic structure and transport properties of doped PbSe H Peng, JH Song, MG Kanatzidis, AJ Freeman Physical Review B 84 (12), 125207, 2011 | 77 | 2011 |
| Li‐Doped Cr2MnO4: A New p‐Type Transparent Conducting Oxide by Computational Materials Design H Peng, A Zakutayev, S Lany, TR Paudel, M d'Avezac, PF Ndione, ... Advanced Functional Materials 23 (42), 5267-5276, 2013 | 74 | 2013 |
| First-principles study of native defects in rutile TiO2 H Peng Physics Letters A 372 (9), 1527-1530, 2008 | 74 | 2008 |
| Design of Semiconducting Tetrahedral Mn1−xZnxO Alloys and Their Application to Solar Water Splitting H Peng, PF Ndione, DS Ginley, A Zakutayev, S Lany Physical Review X 5 (2), 021016, 2015 | 70 | 2015 |
