Magnetism of La0.625Sr0.375MnO3 under high pressure from first principles (Articolo in rivista)

Type
Label
  • Magnetism of La0.625Sr0.375MnO3 under high pressure from first principles (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Colizzi, G; Filippetti, A; Fiorentini, V (2007)
    Magnetism of La0.625Sr0.375MnO3 under high pressure from first principles
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Colizzi, G; Filippetti, A; Fiorentini, V (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 76 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Cagliari, SLACS, CNR, INFM, I-09042 Cagliari, Italy; Univ Cagliari, Dipartimento Fis, I-09042 Cagliari, Italy (literal)
Titolo
  • Magnetism of La0.625Sr0.375MnO3 under high pressure from first principles (literal)
Abstract
  • The structural, electronic, and magnetic properties of rhombohedral La0.625Sr0.375MnO3 under high hydrostatic pressure are investigated from first-principles density-functional calculations. We employ three different levels of approach: the generalized-gradient approximation (GGA), the GGA+U, and the pseudo-self-interaction correction (PSIC). All methods coherently indicate an enhancement of antiferromagnetic coupling as compression is applied, i.e., contrary to naive expectations, double exchange is not enhanced but weakened as Mn-O distances shorten. This is due to the increasing electrostatic repulsion and electron localization. On the other hand, Jahn-Teller distortions are minimal and symmetry remains roughly rhombohedral even at high pressure, at variance with distortions induced by planar strain. GGA+U and PSIC predict no change in magnetization upon compression; plain GGA instead finds a large (20%) drop at high pressure. We conclude that this is an artifact due to the GGA underestimate of the minority-channel gap. (literal)
Prodotto di
Autore CNR
Insieme di parole chiave

Incoming links:


Autore CNR di
Prodotto
Insieme di parole chiave di
data.CNR.it