Study of magnetic interactions in a geometrically frustrated compound, Sr₃NiPtO₆, using density functional approach

Abstract

We investigate the electronic structure of Sr₃NiPtO₆ using ab initio calculations. This compound is a geometrically frustrated insulator and does not show long-range order down to 1.8 K measured; a signature of spin-liquid-like behavior. Electronic band structure calculation within the local spin density approximations in our study reveals an insulating ground state in Sr₃NiPtO₆ unlike analogous compounds in this family. The Ni moment is found to be large and the intra-chain coupling favors antiferromagnetic ordering. These results establish the importance of intra-chain antiferromagnetic interaction in addition to geometrical frustration to derive the ground-state properties.