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).
|Titolo:||Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods|
|Autori:||Archer T; Pemmaraju CD; Sanvito S; Franchini C; He J; Filippetti A; Delugas P; Puggioni D; Fiorentini V; Tiwari R; Majumdar P|
|Rivista:||PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS|
|Data di pubblicazione:||2011|
|Digital Object Identifier (DOI):||10.1103/PhysRevB.84.115114|
|Appare nelle tipologie:||1.1 Journal article|