Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ (0 < δ < 1) Modeled by DFT Methods
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DOI: 10.1021/acs.inorgchem.2c03475
Abstract: Progress in the design of functional perovskite oxides relies on advances in density functional theory (DFT) methods to efficiently and effectively model complex systems composed of several transition-metal ions. This work reports the application of… read more here.
Keywords: insulating transition; dft methods; metal insulating; perovskite ... See more keywords