654 citations · 10.1k across the 108 of their papers we have counts for
113 papers
The rise and fall of Mott insulating gaps in YNiO paramagnets as a reflection of symmetry breaking and remaking
Oleksandr I. Malyi, Alex Zunger
The YNiO nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulato…
Uncovering hidden spin polarization of energy bands in antiferromagnets
Lin-Ding Yuan, Xiuwen Zhang, Carlos Mera +1
Many textbook physical effects in crystals are enabled by some specific symmetries. In contrast to such "apparent effects", "hidden effect X" refers to the general condition where…
Degeneracy removal of spin bands in antiferromagnets with non-interconvertible spin motif pair
Lin-Ding Yuan, Alex Zunger
Energy bands in antiferromagnets are generally spin degenerate in the absence of spin-orbit coupling (SOC). Recent studies [Physical Review B 102, 014422 (2020)] identified formal…
Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event
Oleksandr I. Malyi, Xin-Gang Zhao, Alex Zunger
Compounds having an odd number of electrons with the same orbital character in occupied and unoccupied band edge states would be expected to have band degeneracy at the Fermi energ…
Density Functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures
Davide Gambino, Oleksandr I. Malyi, Zhi Wang +2
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations…
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…