Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling.
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DOI: 10.1021/acs.inorgchem.7b00661
Abstract: Phase ordering in the mixed-valence oxide Sb2O4 has been examined by density functional theory (DFT) calculations. We find that the ground-state total energies of the two phases (α and β) are almost degenerate and are… read more here.
Keywords: phase; ordering mixed; phase ordering; mixed valence ... See more keywords