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- W2017243362 abstract "The high-pressure electronic structures and the phase stability of MnO and FeO were studied with the first-principles plane-wave basis pseudopotential calculations based on generalized gradient approximation (GGA) supplemented by the LDA+U method. The present calculations account well for the properties of MnO and FeO especially in the high-pressure region. Our results predict that the high-pressure phase of MnO should take the normal NiAs (nB8) structure rather than the CsCl (B2) structure. A very unique antiferromagnetic (AF) inverse B8 (iB8) structure rather than the nB8 structure is predicted as the high-pressure phase of FeO. Moreover, this AF iB8 structure with the stoichiometric composition should be a band insulator even under high-pressure." @default.
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- W2017243362 date "1998-01-01" @default.
- W2017243362 modified "2023-09-28" @default.
- W2017243362 title "Ab-initio Study on the Phase Transition of MnO and FeO under High Pressure." @default.
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- W2017243362 doi "https://doi.org/10.4131/jshpreview.7.166" @default.
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