Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2012-08-28Permanent link to this record
http://hdl.handle.net/10754/315765
Metadata
Show full item recordAbstract
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.Citation
Zhu Z, Schwingenschlögl U (2012) Comprehensive picture of VO2 from band theory. Phys Rev B 86. doi:10.1103/PhysRevB.86.075149.Publisher
American Physical Society (APS)Journal
Physical Review BAdditional Links
http://link.aps.org/doi/10.1103/PhysRevB.86.075149ae974a485f413a2113503eed53cd6c53
10.1103/PhysRevB.86.075149