Molecular dynamics with a machine-learned HSE06-trained potential predicts that BaZrS3 transforms from orthorhombic Pnma to tetragonal I4/mcm at 610 K and then to cubic Pm-3m at 880 K at zero pressure.
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Octahedral tilt-driven phase transitions in BaZrS$_3$ chalcogenide perovskite
Molecular dynamics with a machine-learned HSE06-trained potential predicts that BaZrS3 transforms from orthorhombic Pnma to tetragonal I4/mcm at 610 K and then to cubic Pm-3m at 880 K at zero pressure.