First-principles study of correlation effects in VO2

被引：54
作者：
Sakuma, R. [1 ,2 ,3 ]
Miyake, T. [1 ,2 ]
Aryasetiawan, F. [1 ,2 ,3 ]
机构：
[1] Natl Inst Adv Ind Sci & Technol, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan
[2] Japan Sci & Technol Agcy, CREST, Kawaguchi, Saitama 3320012, Japan
[3] Chiba Univ, Grad Sch Adv Integrat Sci, Chiba 2638522, Japan
来源：
PHYSICAL REVIEW B | 2008年 / 78卷 / 07期
关键词：
D O I：
10.1103/PhysRevB.78.075106
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present a first-principles study of VO2 in the rutile and monoclinic (M-1) phases by means of all-electron full-potential linear muffin-tin orbital GW calculation. Full frequency dependence and off-diagonal matrix elements of the self-energy are taken into account. As a result of dynamical correlations, a satellite structure is found above the t(2g) quasiparticle peak, although not below, in both the rutile and monoclinic phases. For the monoclinic structure, the insulating state is not obtained within the usual one-shot GW calculation. We have performed a simplified "self-consistent" GW scheme by adding a uniform shift to the conduction-band levels and recalculating the quasiparticle wave functions accordingly. An insulating solution with a gap of approximately 0.6 eV is obtained, in agreement with experiments.
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页数：9
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