117 citations · 766 across the 37 of their papers we have counts for
6 papers · 1 filter
Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials
Yang Li, Kimball A. Milton, Iver Brevik +5
Recently, the premelting and formation of ice due to the Casimir-Lifshitz interaction, proposed in early 1990s by Elbaum and Schick [Phys. Rev. Lett. 66, 1713-1716 (1991)], have be…
Dependence of band gaps in d-electron perovskite oxides on magnetism
Julien Varignon, Oleksandr I. Malyi, Alex Zunger
Understanding the controlling principles of band gaps trends in d electron perovskites is needed both for gauging metal-insulator transitions, as well as their application in catal…
Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
Oleksandr I. Malyi, Julien Varignon, Alex Zunger
Through CaH2 chemical reduction of a parent R3+Ni3+O3 perovskite form, superconductivity was recently achieved in Sr-doped NdNiO2 on SrTiO3 substrate. Using density functional theo…
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…