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Zunger

Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites

Jun 1, 2024

PHYSICAL REVIEW B, 2024, 110, 035160

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Light-Induced Frenkel Defect Pair Formation Can Lead to Phase-Segregation of Otherwise Miscible Halide Perovskite Alloys

Oct 11, 2023

ADVANCED ENERGY MATERIALS, 2023, 2301539

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Uncovering spin-orbit coupling-independent hidden spin polarization of energy bands in antiferromagnets

Aug 31, 2023

NATURE COMMUNICATIONS, 2023, 14, 5301

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Insulating band gaps both below and above the Néel temperature in d-electron LaTiO3, LaVO3, SrMnO3, and LaMnO3 perovskites as a symmetry-breaking event

Jul 21, 2023

PHYSICAL REVIEW B, 2023, 074406

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Degeneracy Removal of Spin Bands in Collinear Antiferromagnets with Non-Interconvertible Spin-Structure Motif Pair

Apr 29, 2023

ADVANCED MATERIALS, 2023, 35, 31, 2211966

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Hidden Zeeman-type spin polarization in bulk crystals

Feb 7, 2023

PHYSICAL REVIEW B, 2023, 107, L081201

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Rise and fall of Mott Insulating gaps in YNiO3 paramagnets as a reflection of symmetry breaking and remaking

Feb 1, 2023

PHYSICAL REVIEW MATERIALS, 2023, 7, 044409

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Density functional description of spin, lattice, and spin-lattice dynamics in antiferromagnetic and paramagnetic phases at finite temperatures

Oct 10, 2022

Phys. Rev. B., 2022, 106, 134406

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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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