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arXiv · 1105.0647

Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods

T. Archer·C. D. Pemmaraju·S. Sanvito·C. Franchini·J. He·A. Filippetti·P. Delugas·D. Puggioni·V. Fiorentini·R. Tiwari·P. Majumdar
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Abstract

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g. plane waves vs. atomic orbitals)

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T. Archer, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, D. Puggioni, V. Fiorentini, R. Tiwari, P. Majumdar. 2011-05-03. Exchange interactions and magnetic phases of transition metal oxides: benchmarking advanced ab initio methods. https://doi.org/10.1103/physrevb.84.115114

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