616 citations · 2.8k across the 17 of their papers we have counts for
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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…
Strong influence of non-magnetic ligands on the momentum dependent spin splitting in antiferromagnets
Lin-Ding Yuan, Zhi Wang, Jun-Wie Luo +1
Recent studies have shown that the non-relativistic antiferromagnetic ordering could generate momentum-dependent spin splitting analogous to the Rashba effect, but free from the re…
Thermal Transport in Polymers: A Review
Xingfei Wei, Zhi Wang, Zhiting Tian +1
In this article, we review thermal transport in polymers with different morphologies from aligned fibers to bulk amorphous states. We survey early and recent efforts in engineering…
Prediction of low-Z collinear and noncollinear antiferromagnetic compounds having momentum-dependent spin splitting even without spin-orbit coupling
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo +1
Recent study (Yuan et. al., Phys. Rev. B 102, 014422 (2020)) revealed a SOC-independent spin splitting and spin polarization effect induced by antiferromagnetic ordering which do n…
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…
Giant momentum-dependent spin splitting in centrosymmetric low Z antiferromagnets
Lin-Ding Yuan, Zhi Wang, Jun-Wei Luo +2
The energy vs. crystal momentum E(k) diagram for a solid (band structure) constitutes the road map for navigating its optical, magnetic, and transport properties. By selecting crys…
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…
Disorder-Induced Weyl Semimetal Phase and Sequential Band Inversions in PbSe-SnSe Alloys
Zhi Wang, Qihang Liu, Alex Zunger
The search for topological systems has recently broadened to include random substitutional alloys, which lack the specific crystalline symmetries that protect topological phases, r…
Alloy theory with atomic resolution for Rashba or topological systems
Zhi Wang, Jun-Wei Luo, Alex Zunger
Interest in substitutional disordered alloys has recently reemerged with focus on the symmetry-sensitive properties in the alloy such as topological insulation and Rashba effect. A…
A polymorphous band structure model of gapping in the anti-ferromagnetic and paramagnetic phases of the Mott insulators MnO, FeO, CoO, and NiO
Giancarlo Trimarchi, Alex Zunger
A band structure description of the observed large band gaps and moments in both the antiferromagnetic (AFM) and paramagnetic (PM) phases of the classic NaCl-structure Mott insulat…