KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Computational Physics and Materials Science (CPMS)
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AbstractThe structural, electronic, and magnetic features of the metal-insulator transition from the tetragonal rutile (R) to the monoclinic (M1) phase of VO2 are well reproduced by band theory using the modified Becke-Johnson exchange potential. Based on this description, we identify a tendency for monoclinic charge ordering in the R phase due to electronic correlations as the origin of the phase transition. Whereas, the structural changes are crucial for the gap opening in the M1 phase, spin degeneracy in both phases is stabilized by correlation-induced delocalization of the V3d electrons.
CitationZhu Z, Schwingenschlögl U (2012) Comprehensive picture of VO2 from band theory. Phys Rev B 86. doi:10.1103/PhysRevB.86.075149.
PublisherAmerican Physical Society (APS)
JournalPhysical Review B