654 citations · 10.1k across the 108 of their papers we have counts for
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Intrinsic doping limitations in inorganic lead halide perovskites
Fernando P. Sabino, Alex Zunger, Gustavo M. Dalpian
Inorganic Halide perovskites (HP's) of the CsPbX3 (X=I, Br, Cl) type have reached prominence in photovoltaic solar cell efficiencies. Peculiarly, they have shown, however, an asymm…
Piezoelectricity in Nominally Centrosymmetric Phases
Oktay Aktas, Moussa Kangama, Gan Linyu +4
Compound phases often display properties that are symmetry-forbidden relative to their nominal, average crystallographic symmetry, even if extrinsic reasons (defects, strain, imper…
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…