Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods (Articolo in rivista)

Type
Label
  • Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1103/PhysRevB.84.115114 (literal)
Alternative label
  • Archer, T (Archer, T.)[ 1,2 ] ; Pemmaraju, CD (Pemmaraju, C. D.)[ 1,2 ] ; Sanvito, S (Sanvito, S.)[ 1,2 ] ; Franchini, C (Franchini, C.)[ 3,4 ] ; He, J (He, J.)[ 3,4 ] ; Filippetti, A (Filippetti, A.)[ 5,6 ] ; Delugas, P (Delugas, P.)[ 5,6 ] ; Puggioni, D (Puggioni, D.)[ 5,6 ] ; Fiorentini, V (Fiorentini, V.)[ 5,6 ] ; Tiwari, R (Tiwari, R.)[ 7 ] ; Majumdar, P (Majumdar, P.)[ 7 ] (2011)
    Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
    in Physical review. B, Condensed matter and materials physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Archer, T (Archer, T.)[ 1,2 ] ; Pemmaraju, CD (Pemmaraju, C. D.)[ 1,2 ] ; Sanvito, S (Sanvito, S.)[ 1,2 ] ; Franchini, C (Franchini, C.)[ 3,4 ] ; He, J (He, J.)[ 3,4 ] ; Filippetti, A (Filippetti, A.)[ 5,6 ] ; Delugas, P (Delugas, P.)[ 5,6 ] ; Puggioni, D (Puggioni, D.)[ 5,6 ] ; Fiorentini, V (Fiorentini, V.)[ 5,6 ] ; Tiwari, R (Tiwari, R.)[ 7 ] ; Majumdar, P (Majumdar, P.)[ 7 ] (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 84 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 11 (literal)
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  • [ 1 ] Trinity Coll Dublin, Sch Phys, Dublin, Ireland [ 2 ] Trinity Coll Dublin, CRANN, Dublin, Ireland [ 3 ] Univ Vienna, Fac Phys, A-1090 Vienna, Austria [ 4 ] Ctr Computat Mat Sci, A-1090 Vienna, Austria [ 5 ] Univ Cagliari, CNR IOM, UOS Cagliari, I-09042 Monserrato, CA, Italy [ 6 ] Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, CA, Italy [ 7 ] Harish Chandra Res Inst, Allahabad 211019, Uttar Pradesh, India (literal)
Titolo
  • Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods (literal)
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). (literal)
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