| (Super) alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@ P 4 and M@ C 3 H 6 (M= Li, Na, K and Li 3 O) X Zhao, G Yu, X Huang, W Chen, M Niu Journal of molecular modeling 19, 5601-5610, 2013 | 22 | 2013 |
| Active intrinsic symmetry-breaking in para-phase of cubic ABO3 perovskites and its effect on electronic properties X Zhao, O Malyi, A Zunger APS March Meeting Abstracts 2022, W71. 013, 2022 | | 2022 |
| Band structure engineering through van der Waals heterostructing superlattices of two‐dimensional transition metal dichalcogenides XG Zhao, Z Shi, X Wang, H Zou, Y Fu, L Zhang InfoMat 3 (2), 201-211, 2021 | 32 | 2021 |
| Bismuth and antimony-based oxyhalides and chalcohalides as potential optoelectronic materials Z Ran, X Wang, Y Li, D Yang, XG Zhao, K Biswas, DJ Singh, L Zhang npj Computational Materials 4 (1), 14, 2018 | 107 | 2018 |
| Chlorine-incorporation-induced formation of the layered phase for antimony-based lead-free perovskite solar cells F Jiang, D Yang, Y Jiang, T Liu, X Zhao, Y Ming, B Luo, F Qin, J Fan, ... Journal of the American Chemical Society 140 (3), 1019-1027, 2018 | 286 | 2018 |
| Compounds with high macroscopically-averaged symmetries and low local symmetries: The consequence of lone-pair nematicity on electronic properties X Zhao, Z Wang, A Zunger Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Computational design of mixed-valence tin sulfides as solar absorbers X Wang, Z Liu, XG Zhao, J Lv, K Biswas, L Zhang ACS Applied Materials & Interfaces 11 (28), 24867-24875, 2019 | 12 | 2019 |
| Computational Design of Optoelectronic Semiconductor Materials L Zhang, XG Zhao, Y Fu, B Xing, D Yang, Q Xu, Z Ran, X Wang 2018 International Conference on Numerical Simulation of Optoelectronic …, 2018 | 1 | 2018 |
| Constructing (super) alkali–boron-heterofullerene dyads: an effective approach to achieve large first hyperpolarizabilities and high stabilities in M 3 O–BC 59 (M= Li, Na and K … C Tu, G Yu, G Yang, X Zhao, W Chen, S Li, X Huang Physical Chemistry Chemical Physics 16 (4), 1597-1606, 2014 | 74 | 2014 |
| Constructing a mixed π-conjugated bridge to effectively enhance the nonlinear optical response in the Möbius cyclacene-based systems L Chen, G Yu, W Chen, C Tu, X Zhao, X Huang Physical Chemistry Chemical Physics 16 (22), 10933-10942, 2014 | 33 | 2014 |
| Constructing a mixed π-conjugated bridge: a simple and effective approach to realize a large first hyperpolarizability in carbon nanotube-based systems G Yu, X Zhao, M Niu, X Huang, H Zhang, W Chen Journal of Materials Chemistry C 1 (24), 3833-3841, 2013 | 38 | 2013 |
| Correlation between band gap shifts due to symmetry breaking and spin-orbital coupling in halide perovskites F Sabino, X Zhao, G Dalpian, A Zunger APS March Meeting Abstracts 2023, S41. 008, 2023 | | 2023 |
| Cu–In halide perovskite solar absorbers XG Zhao, D Yang, Y Sun, T Li, L Zhang, L Yu, A Zunger Journal of the American Chemical Society 139 (19), 6718-6725, 2017 | 350 | 2017 |
| Defects in polymorphous cubic halide perovskites: coexistence of shallow and deep vacancy transition levels G Dalpian, X Zhao, A Zunger Bulletin of the American Physical Society 65, 2020 | | 2020 |
| Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3 JL Du, OI Malyi, SL Shang, Y Wang, XG Zhao, F Liu, A Zunger, ZK Liu Materials Today Physics 27, 100805, 2022 | 25 | 2022 |
| Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation XG Zhao, JH Yang, Y Fu, D Yang, Q Xu, L Yu, SH Wei, L Zhang Journal of the American Chemical Society 139 (7), 2630-2638, 2017 | 814 | 2017 |
| Design of mixed‐cation tri‐layered Pb‐free halide perovskites for optoelectronic applications Z Liu, X Zhao, A Zunger, L Zhang Advanced Electronic Materials 5 (6), 1900234, 2019 | 27 | 2019 |
| Design of Pb-free halide perovskite solar absorbers inspired by the chalcopyrite structure XG Zhao, D Yang, Y Sun, T Li, L Zhang, L Yu, A Zunger | | |
| Design principles for the discovery of non-cubic polymorphous networks O Malyi, X Zhao, A Zunger APS March Meeting Abstracts 2022, M47. 003, 2022 | | 2022 |
| Doping the Alkali Atom: An Effective Strategy to Improve the Electronic and Nonlinear Optical Properties of the Inorganic Al12N12 Nanocage M Niu, G Yu, G Yang, W Chen, X Zhao, X Huang Inorganic chemistry 53 (1), 349-358, 2014 | 147 | 2014 |
Alex ZungerUniversity of Colorado ,Boulder,Colorado.Renewable and Sustainable Energy InstituteVerified email at colorado.edu