Description of the pressure-induced insulator-metal transition in BaCoS 2 within the LDA + DMFT approach

V. M. Zainullina, N. A. Skorikov, M. A. Korotin

Research output: Contribution to journalArticlepeer-review

3 Citations (Scopus)

Abstract

The pressure-induced insulator-metal transition in paramagnetic sulfide BaCoS 2 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 BaCoS 2 unit cell volume at normal pressure has been established. Simultaneously, the high-to-low spin magnetic transition of Co 2+ ions occurs.

Original languageEnglish
Pages (from-to)1864-1869
Number of pages6
JournalPhysics of the Solid State
Volume54
Issue number9
DOIs
Publication statusPublished - Sep 2012
Externally publishedYes

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