Comprehensive picture ofVO2from band theory | Zendy

Zhiyong Zhu | Zendy; Udo Schwingenschlögl | Zendy

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Comprehensive picture ofVO2from band theory

Author(s) -

Zhiyong Zhu,

Udo Schwingenschlögl

Publication year - 2012

Publication title -

physical review b

Language(s) - English

Resource type - Journals

eISSN - 1538-4489

pISSN - 1098-0121

DOI - 10.1103/physrevb.86.075149

Subject(s) - monoclinic crystal system , tetragonal crystal system , physics , charge (physics) , condensed matter physics , metastability , materials science , delocalized electron , phase (matter) , rutile , crystallography , nuclear magnetic resonance , crystal structure , chemistry , quantum mechanics , organic chemistry

The 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

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