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Zunger

Bridging the gap between density functional theory and quantum materials

Sep 26, 2022

Nature Computational Science, 2022, 2, 529-532

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Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3

Aug 20, 2022

Materials Today Physics, 2022, 27, 100805

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Intrinsic local symmetry breaking in nominally cubic paraelectric BaTiO3

Jun 10, 2022

Phys. Rev. B., 2022, 105, 224108

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Dependence of band gaps in d-electron perovskite oxides on magnetism

Apr 7, 2022

Phys. Rev. B., 2022, 105, 165111

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Amphipathic Molecules Endowing Highly Structure Robust and Fast Kinetic Vanadium-Based Cathode for High-Performance Zinc-Ion Batteries

Apr 3, 2022

Small Structures, 2022, 2200016

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Local positional and spin symmetry breaking as a source of magnetism and insulation in paramagnetic EuTiO3

Mar 28, 2022

Phys. Rev. Materials, 2022 6, 034604

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Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator

Jan 19, 2022

PHYSICAL REVIEW B, 2022, 105, 1

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Premelting and formation of ice due to Casimir-Lifshitz interactions: Impact of improved parameterization for materials

Jan 11, 2022

PHYSICAL REVIEW B, 2022, 105, 1

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