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).
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods / Archer T; Pemmaraju CD; Sanvito S; Franchini C; He J; Filippetti A; Delugas P; Puggioni D; Fiorentini V; Tiwari R; Majumdar P. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - STAMPA. - 84:11(2011), pp. 1-14. [10.1103/PhysRevB.84.115114]
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
Franchini CWriting – Review & Editing
;
2011
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).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.