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Titolo: Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
Autori: 
Data di pubblicazione: 2011
Rivista: 
PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS  
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).
Handle: http://hdl.handle.net/11584/83261
Tipologia:1.1 Articolo in rivista

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