| Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites FP Sabino, XG Zhao, GM Dalpian, A Zunger Physical Review B 110 (3), 035160, 2024 | | 2024 |
| Insulating band gaps both below and above the Néel temperature in -electron , , , and perovskites as a symmetry-breaking event OI Malyi, XG Zhao, A Zunger Physical Review Materials 7 (7), 074406, 2023 | 8 | 2023 |
| 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 |
| Local symmetry breaking in different phases of BaTiO3 X Zhao, O Malyi, S Skjærvø, S Billinge, A Zunger APS March Meeting Abstracts 2023, M41. 013, 2023 | | 2023 |
| The competing roles of structural and magnetic symmetry breaking in describing gapping and then metallization in VO2 X Zhang, X Zhao, O Malyi, L Yuan, A Zunger APS March Meeting Abstracts 2023, EE06. 007, 2023 | | 2023 |
| Rise and fall of insulating state in oxide perovskites O Malyi, X Zhao, A Zunger APS March Meeting Abstracts 2023, EE06. 003, 2023 | | 2023 |
| 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 |
| Intrinsic local symmetry breaking in nominally cubic paraelectric XG Zhao, OI Malyi, SJL Billinge, A Zunger Physical Review B 105 (22), 224108, 2022 | 17 | 2022 |
| Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic OI Malyi, XG Zhao, A Bussmann-Holder, A Zunger Physical Review Materials 6 (3), 034604, 2022 | 9 | 2022 |
| 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 |
| 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 |
| JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics XG Zhao, K Zhou, B Xing, R Zhao, S Luo, T Li, Y Sun, G Na, J Xie, X Yang, ... Science Bulletin 66 (19), 1973-1985, 2021 | 40 | 2021 |
| Effect of static local distortions vs. dynamic motions on the stability and band gaps of cubic oxide and halide perovskites XG Zhao, Z Wang, OI Malyi, A Zunger Materials Today 49, 107-122, 2021 | 55 | 2021 |
| Mass enhancement in and perovskites from symmetry breaking Z Wang, OI Malyi, X Zhao, A Zunger Physical Review B 103 (16), 165110, 2021 | 36 | 2021 |
| 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 |
| Intrinsic Defect Properties in Halide Double Perovskites for Optoelectronic Applications (vol 10, 041001, 2018) T Li, X Zhao, D Yang, MH Du, L Zhang PHYSICAL REVIEW APPLIED 15 (1), 2021 | | 2021 |
| Symmetry breaking in density functional theory captures bulk peculiarities that were assumed to exclusively emerge from electron correlation Z Wang, O Malyi, X Zhao, A Zunger APS March Meeting Abstracts 2021, X37. 006, 2021 | | 2021 |
| Understanding electronic peculiarities in tetragonal FeSe as local structural symmetry breaking Z Wang, XG Zhao, R Koch, SJL Billinge, A Zunger Physical Review B 102 (23), 235121, 2020 | 38 | 2020 |
| Polymorphous nature of cubic halide perovskites XG Zhao, GM Dalpian, Z Wang, A Zunger Physical Review B 101 (15), 155137, 2020 | 173 | 2020 |
| 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 |
Alex ZungerUniversity of Colorado ,Boulder,Colorado.Renewable and Sustainable Energy InstituteVerified email at colorado.edu