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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…