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

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.