First-Principles Study of InVO4 under Pressure: Phase Transitions from CrVO4- to AgMnO4-Type Structure.


First-principles calculations have been carried out to study the InVO4 compound under pressure. In this work, total energy calculations were performed in order to analyze the structural behavior of the experimentally known polymorphs of InVO4: α-MnMoO4-type (I), CrVO4-type (III), and wolframite (V). In addition, in this paper we present our results about… (More)
DOI: 10.1021/acs.inorgchem.6b02867


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