TY - JOUR
T1 - Comprehensive picture of VO2 from band theory
AU - Zhu, Zhiyong
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
PY - 2012/8/28
Y1 - 2012/8/28
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/315765
UR - http://link.aps.org/doi/10.1103/PhysRevB.86.075149
UR - http://www.scopus.com/inward/record.url?scp=84865637802&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.86.075149
DO - 10.1103/PhysRevB.86.075149
M3 - Article
SN - 1098-0121
VL - 86
JO - Physical Review B
JF - Physical Review B
IS - 7
ER -