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cond-mat.mtrl-sci2022
Charge multipoles correlations and order in CsTaCl
Aria Mansouri Tehrani, Jian-Rui Soh, Jana Pásztorová +4
We examine the role of charge, structural, and spin degrees of freedom in the previously poorly understood phase transition in the 5 transition-metal double perovskite CsT…
cond-mat.mtrl-sci2022★ 7 cited
Physics-guided descriptors for prediction of structural polymorphs
Bastien F. Grosso, Nicola A. Spaldin, Aria Mansouri Tehrani
We develop a method combining machine learning (ML) and density functional theory (DFT) to predict low-energy polymorphs by introducing physics-guided descriptors based on structur…