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Chemical-pressure–induced modifications on the magnetic and electronic properties of Ba1 − xSrxVS3

By means of ab initio calculations based on the local spin density approximation within the density functional theory, we study the effect of the isovalent Sr substitution at the Ba site on the structural, electronic and magnetic properties of Ba1 − xSrxVS3 for different Sr substitution levels, x = 0.25, 0.5, 0.75 and 1. We find that the Sr-induced chemical pressure causes an anisotropic shrinking of the unit cell that stabilizes the metallic state and induces a magnetic antiferro- (AF) to ferro-magnetic (FM) transition for sufficiently high x values. Our results shed light on the complex experimental scenario towards a deeper understanding of the intriguing properties of this system.