Ab initio investigation of magnetic ordering in the double perovskite Sr${}_2$NiWO${}_6$

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 $J_{2c}$) are an order of magnitude larger than the ones between the nearest neighbors ($J_1$ and $J_{1c}$). 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${}_6$.

arXiv comment8 pages, 6 figures, 1 table

References in corpus (7)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Density functional theory in transition-metal chemistry: a self-consistent Hubbard U approach
• Structural and doping effects in the half-metallic double perovskite $A_2$CrWO${}_6$
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Theoretical prediction of multiferroicity in double perovskite Y${}_2$NiMnO${}_6$
• Ferromagnetic insulating state in tensile-strained LaCoO${}_3$ thin films

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• Type-II antiferromagnetic ordering in double perovskite oxide Sr${}_2$NiWO${}_6$
• Evaluating SCAN and r${}^2$SCAN meta-GGA functionals for predicting transition temperatures in antiferromagnetic materials
• Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study