This article is cited in 3 papers

Phase transitions

Description of the pressure-induced insulator-metal transition in BaCoS$_2$ within the LDA + DMFT approach

V. Zainullina^ab, N. A. Skorikov^b, M. A. Korotin<sup>b

a</sup> Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Ekaterinburg
^b Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg

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 3$d$ 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.

Received: 27.12.2011

 English version: Physics of the Solid State, 2012, 54:9, 1864–1869

Bibliographic databases:

•