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

相关论文

共 42 条

[1] KONDO VOLUME COLLAPSE AND THE GAMMA-]ALPHA TRANSITION IN CERIUM [J].

ALLEN, JW ;

MARTIN, RM .

PHYSICAL REVIEW LETTERS, 1982, 49 (15) :1106-1110

[2] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[3] First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory [J].

Anisimov, VI ;

Poteryaev, AI ;

Korotin, MA ;

Anokhin, AO ;

Kotliar, G .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (35) :7359-7367

[4] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].

Anisimov, VI ;

Aryasetiawan, F ;

Lichtenstein, AI .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) :767-808

[5] MAGNETIC SUSCEPTIBILITIES OF METALLIC V2O3 SINGLE CRYSTALS [J].

ARNOLD, DJ ;

MIRES, RW .

JOURNAL OF CHEMICAL PHYSICS, 1968, 48 (05) :2231-&

[6] Paramagnetically aligned spin density in the metallic phase of V2O3:: evidence for orbital exchange correlation [J].

Brown, PJ ;

Costa, MMR ;

Ziebeck, KRA .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1998, 10 (42) :9581-9589

[7] Zero temperature metal-insulator transition in the infinite-dimensional Hubbard model [J].

Bulla, R .

PHYSICAL REVIEW LETTERS, 1999, 83 (01) :136-139

[8] INSULATING PHASE OF V2O3 - ATTEMPT AT A REALISTIC CALCULATION [J].

CASTELLANI, C ;

NATOLI, CR ;

RANNINGER, J .

PHYSICAL REVIEW B, 1978, 18 (09) :4967-5000

[9] MAGNETIC-STRUCTURE OF V2O3 IN THE INSULATING PHASE [J].

CASTELLANI, C ;

NATOLI, CR ;

RANNINGER, J .

PHYSICAL REVIEW B, 1978, 18 (09) :4945-4966

[10] METAL-INSULATOR-TRANSITION IN PURE AND CR-DOPED V2O3 [J].

CASTELLANI, C ;

NATOLI, CR ;

RANNINGER, J .

PHYSICAL REVIEW B, 1978, 18 (09) :5001-5013

← 1 2 3 4 5 →