First-Principles Calculations of the atomic and magnetic structure of perovskite oxides SrMoO3, PbMoO<sub>3</sub> and LaMoO<sub>3</sub>
ORAL
Abstract
Perovskite oxides have a characteristic ABO3 structure that is able to accommodate a large number of different cations in the A and B locations. In particular, perovskites with Mo on the B site, including SrMoO3 and PbMoO3 have recently been fabricated. SrMoO3 has been shown to have high electron mobility, and PbMoO3 exhibits metallic behavior to low temperatures with a resistivity displaying a sublinear dependence on temperature. We use first-principles calculations based on density-functional theory (DFT) plus Hubbard U to investigate the family of perovskite molybdenates: SrMoO3, PbMoO3, and LaMoO3 in order to determine their ground-state atomic and magnetic structures. We determine the dependence with the choice of U, exchange-correlation functional, and implementation with respect to DFT code. Finally, we interpret the ground-state structures in terms of unstable phonons of higher symmetry structures including cubic Pm-3m.
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Presenters
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Jeremy Lee-Hand
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA
Authors
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Jeremy Lee-Hand
Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA
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Cyrus Dreyer
Columbia University, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA and Center for Computational Quantum Physics, Flatiron Institute, 162 5th, Department of Physics and Astronomy, Stony Brook University, State Univ of NY - Stony Brook, Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, 11794-3800, USA, and Center for Computational Quantum Physics, Flatiron Institute, 162 5th