1k citations · 2.1k across the 14 of their papers we have counts for
16 papers
Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3
Oleksandr I. Malyi, Xin-Gang Zhao, Annette Bussmann-Holder +1
We consider theoretically the paramagnetic phases of EuTiO3 that represent configurations created by two sets of microscopic degrees of freedom (m-DOF): positional symmetry breakin…
Intrinsic local symmetry-breaking in nominally cubic paraelectric BaTiO3
Xin-Gang Zhao, Oleksandr I. Malyi, Simon J. L. Billinge +1
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using…
The effects of intrinsic local distortions vs. dynamic thermal motions on the stability and band gaps of cubic oxide and halide perovskites
Xin-Gang Zhao, Zhi Wang, Oleksandr I. Malyi +1
Corner-shared ABX perovskites have long featured prominently in solid-state chemistry and condensed matter physics. Still, the joint understanding of their two main subgroups-h…
JAMIP: an artificial-intelligence aided data-driven infrastructure for computational materials informatics
Xin-Gang Zhao, Kun zhou, Bangyu Xing +13
Materials informatics has emerged as a promisingly new paradigm for accelerating materials discovery and design. It exploits the intelligent power of machine learning methods in ma…
Mass enhancement in 3d and s-p perovskites from symmetry breaking
Zhi Wang, Oleksandr I. Malyi, Xingang Zhao +1
In some d-electron oxides the measured effective mass m(exptl) has long been known to be significantly larger than the model effective mass m(model) deduced from mean-field band th…
Understanding Electronic Peculiarities in Tetragonal FeSe as Local Structural Symmetry Breaking
Zhi Wang, Xingang Zhao, Robert Koch +2
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produ…
The polymorphous nature of cubic halide perovskites
Xingang Zhao, Gustavo M. Dalpian, Zhi Wang +1
It has been long known that numerous halide and oxide perovskites can have non-ideal octahedra, showing tilting, rotation, and metal atom displacements. It has also been known that…
Computational Design of Mixed-valence Tin Sulfides as Solar Absorbers
Xueting Wang, Zhun Liu, Xin-Gang Zhao +3
Binary tin sulfides are appealing because of their simple stoichiometry and semiconducting properties and are potentially cost-effective optoelectronic materials. The multivalency…
Formation and composition-dependent properties of alloys of cubic halide perovskites
Gustavo M. Dalpian, Xingang Zhao, Lawrence Kazmerski +1
Distinct shortcomings of individual halide perovskites for solar applications, such as restricted range of band gaps, propensity of ABX3 to decompose into AX+BX2, or oxidation of 2…
Realization of predicted exotic materials: The burden of proof
Oleksandr I. Malyi, Gustavo M. Dalpian, Xingang Zhao +2
Trove of exotic topoloid structures has recently been predicted by searching for compounds whose calculated band structure crossing points fulfill specific symmetry requirements. D…
Bismuth and Antimony Based Oxyhalides and Chalcohalides as Potential Optoelectronic Materials
Zhao Ran, Xinjiang Wang, Yuwei Li +5
In the last decade the ns cations (e.g., Pb and Sn) based halides have emerged as one of the most exciting new classes of optoelectronic materials, as exemplified…
Intrinsic defect properties in halide double perovskites for optoelectronic applications
Tianshu Li, Xingang Zhao, Dongwen Yang +2
Lead-free halide double perovskites with the formula of quaternary AB'B'X have recently attracted intense interest as alternatives to lead-halide-perovskite-base…
InSe: a two-dimensional material with strong interlayer coupling
Yuanhui Sun, Shulin Luo, Xin-Gang Zhao +3
Atomically thin, two-dimensional (2D) indium selenide (InSe) has attracted considerable attention due to large tunability in the band gap (from 1.4 to 2.6 eV) and high carrier mobi…
Design of Lead-Free Inorganic Halide Perovskites for Solar Cells via Cation-Transmutation
Xin-Gang Zhao, Ji-Hui Yang, Yuhao Fu +5
Hybrid organic-inorganic halide perovskites with the prototype material of CHNHPbI have recently attracted intense interest as low-cost and high-performance photo…
Functionality-directed Screening of Pb-free Hybrid Organic-inorganic Perovskites with Desired Intrinsic Photovoltaic Functionalities
Dongwen Yang, Jian Lv, Xingang Zhao +5
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficien…
Cu-In Halide Perovskite solar absorbers
Xin-Gang Zhao, Dongwen Yang, Yuanhui Sun +4
The long-term chemical instability and the presence of toxic Pb in otherwise stellar solar absorber APbX have hindered their large-scale commercialization. Previously explore…