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.
Defect tolerance in chalcogenide perovskite photovoltaic material BaZrS3.Science China Materials 2021, 64, 2976–2986
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cond-mat.mtrl-sci 1years
2024 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
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.