Počet záznamů: 1

Charge transfer, valence, and the metal-insulator transition in Pr.sub.0.5./sub.Ca.sub.0.5./sub.CoO.sub.3./sub..

  1. 1.
    0353284 - FZU-D 2011 RIV US eng J - Článek v odborném periodiku
    Knížek, Karel - Hejtmánek, Jiří - Novák, Pavel - Jirák, Zdeněk
    Charge transfer, valence, and the metal-insulator transition in Pr0.5Ca0.5CoO3.
    Physical Review. B. Roč. 81, č. 15 (2010), 155113/1-155113/5 ISSN 1098-0121
    Grant CEP: GA ČR GA202/09/0421
    Výzkumný záměr: CEZ:AV0Z10100521
    Klíčová slova: Pr0.5Ca0.5CoO3 * GGA+U calculations * metal-insulator transition * spin transitions
    Kód oboru RIV: BM - Fyzika pevných látek a magnetismus
    Impakt faktor: 3.772, rok: 2010

    Generalized gradient approximation (GGA) +U electronic-structure calculations evidence that the recently observed simultaneous metal-insulator and spin-state transition in perovskite cobaltite Pr0.5Ca0.5CoO3 is accompanied by a charge transfer between Pr and Co cations from 0.5 Pr3+ + Co3.5+ toward 0.5 Pr4+ + Co3+. The metal-insulator transition is a result of the interplay between covalency of the Pr-O bond and increasing stability of the insulating low-spin configuration with decreasing valency of Co cation. Our calculations explain why this type of transition is encountered in the Pr-based system only.
    Trvalý link: http://hdl.handle.net/11104/0192573