Mott-Hubbard metal-insulator transition in paramagnetic V2O3:: An LDA+DMFT(QMC) study

被引：230
|
作者：
Held, K [1 ]
Keller, G
Eyert, V
Vollhardt, D
Anisimov, VI
机构：
[1] Univ Augsburg, Inst Phys, D-86135 Augsburg, Germany
[2] Inst Met Phys, Ekaterinburg, Russia
来源：
PHYSICAL REVIEW LETTERS | 2001年 / 86卷 / 23期
关键词：
D O I：
10.1103/PhysRevLett.86.5345
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
The electronic properties of paramagnetic V2O3 are investigated by the computational scheme LDA+ DMFT(QMC). This approach merges the local density approximation (LDA) with dynamical mean-held theory (DMFT) and uses quantum Monte Carlo simulations (QMC) to solve the effective Anderson impurity model of DMM: Starting with the crystal structure of metallic V2O3 and insulating (V0.962Cr0.038)(2)O-3 we find a Mott-Hubbard transition at a Coulomb interaction U approximate to 5 eV. The calculated spectrum is in very good agreement with experiment. Furthermore, the orbital occupation and the spin state S = 1 determined by us agree with recent polarization dependent x-ray-absorption experiments.
引用
收藏
页码：5345 / 5348
页数：4
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