Ab initio investigation of magnetic ordering in the double perovskite Sr$_{2}$NiWO$_{6}$

Nafise Rezaei; Tayebehsadat Hashemifar; Mojtaba Alaei; Farhad Shahbazi; S. Javad Hashemifar; Hadi Akbarzadeh

doi:10.1103/PhysRevB.99.104411

paper

Ab initio investigation of magnetic ordering in the double perovskite Sr $_{2}$ NiWO $_{6}$

arXiv:1806.09395 · doi:10.1103/PhysRevB.99.104411

Abstract

{\it Ab initio} calculations, GGA/GGA+ $U$ , are used to propose a spin Hamiltonian for the B-site ordered double perovskite, Sr $_{2}$ NiWO $_{6}$ . Our results show that the exchange interaction constants between the next nearest neighbors in both intra- and inter- $ab$ plane ( $J_{2}$ and $J_{2 c}$ ) are an order of magnitude larger than the ones between the nearest neighbors ( $J_{1}$ and $J_{1 c}$ ). Employing the Monte Carlo simulation, we show that the obtained Hamiltonian properly describes the finite temperature properties of Sr $_{2}$ NiWO $_{6}$ . Our {\it ab initio} calculations also reveal a small magnetic anisotropy and non-trivial bi-quadratic interaction between the nearest inter- $ab$ plane neighbors, which play essential roles in stabilizing the type-II anti-ferromagnetic ground state of Sr $_{2}$ NiWO $_{6}$ .

8 pages, 6 figures, 1 table

Ab initio investigation of magnetic ordering in the double perovskite Sr2​NiWO6​

Abstract

Ab initio investigation of magnetic ordering in the double perovskite Sr $_{2}$ NiWO $_{6}$