Jahn-Teller stabilization of magnetic and orbital ordering in rocksalt CuO

Giovanni Peralta*, Danilo Puggioni, Alessio Filippetti, Vincenzo Fiorentini

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

Abstract

Self-interaction-corrected local-density-functional calculations show that rocksalt-structure CuO spontaneously becomes insulating and magnetically ordered by tetragonal Jahn-Teller distortion of Cu-centered octahedra. The equilibrium structure is axially expanded by 9%, has a charge-transfer gap of 1.1 eV, and antiferromagnetic ordering-II with a d x2 - y2 spin-polarized hole and a Neél temperature of 530 K within the anisotropic Ising model.

Original languageEnglish (US)
Article number140408
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number14
DOIs
StatePublished - Oct 20 2009

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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