Anomalous Reversal of Stability in Mo-containing Oxides: A Difficult Case Exhibiting Sensitivity to DFT+U and Distortion

Fuente: arXiv
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Bibliographic Details
Main Authors: Liu, Tzu-chen, Gaines II, Dale, Kim, Hyungjun, Salgado-Casanova, Adolfo, Torrisi, Steven B., Wolverton, Chris
Format: Preprint
Published: 2025
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