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

Archer T;Pemmaraju CD;Sanvito S;FRANCHINI, CESARE;He J;FILIPPETTI, ALESSIO;DELUGAS, PIETRO DAVIDE;Puggioni D;FIORENTINI, VINCENZO;Tiwari R;Majumdar P.

2011-01-01

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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 Monte Carlo. 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 versus atomic orbitals).