Description of the pressure-induced insulator-metal transition in BaCoS2 within the LDA plus DMFT approach

被引：3

作者：

Zainullina, V. M. ^{[1
,2
]}

Skorikov, N. A. ^{[2
]}

Korotin, M. A. ^{[2
]}

机构：

[1] Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia

[2] Russian Acad Sci, Ural Branch, Inst Met Phys, Ekaterinburg 620990, Russia

来源：

PHYSICS OF THE SOLID STATE | 2012年 / 54卷 / 09期

基金：

俄罗斯基础研究基金会;

关键词：

STRONGLY CORRELATED SYSTEMS; ELECTRONIC-STRUCTURE; HYDROSTATIC-PRESSURE; TRANSPORT-PROPERTIES; BACO1-XNIXS2; COMPOUND; SPECTRA; BANIS2;

D O I：

10.1134/S1063783412090314

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The pressure-induced insulator-metal transition in paramagnetic sulfide BaCoS2 at a temperature of 370 K has been described for the first time using the combination of the local electron density approximation and the dynamic mean field theory (LDA + DMFT). Based on the analysis of the spectral functions of Co 3d orbitals, the local magnetic moments of Co, and the frequency dependence of the imaginary part of the self-energy, the existence of the insulator-metal transition for 97% of the BaCoS2 unit cell volume at normal pressure has been established. Simultaneously, the high-to-low spin magnetic transition of Co2+ ions occurs.

引用

页码：1864 / 1869

页数：6

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