Exotic magnetic properties in Zintl phase BaVSe 3 : a theoretically supported experimental investigation

Abstract

The magnetic properties of Zintl phase barium vanadium selenide (BaVSe3) were investigated experimentally and theoretically. BaVSe3, synthesized through a solid-state route, crystallized into a hexagonal structure with the space group p63/mmc. A secondary phase of barium selenide (BaSe3) was also formed during the synthesis along with BaVSe3. The BaVSe3 crystal system exhibited a Curie temperature (TC) of 40.81 K. Exotic magnetic phenomena like the glassy nature and the Griffiths-like phase were observed in BaVSe3 for the first time. The experimentally observed effective magnetic moment was less than the spin-only moment due to the nonmagnetic secondary phase. The crystal structure, lattice parameters, DOS, spin-polarized charge density calculations, TC and effective magnetic moment were theoretically studied using density functional theory (DFT) as implemented in Quantum ESPRESSO and via the atomistic simulation code VAMPIRE. DFT and atomistic simulations give an insight into the localization of magnetic moment on the V4+ ions, the metallic nature, and the occurrence of ferromagnetism in BaVSe3 which has been observed experimentally.