Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

T. Archer*, C. D. Pemmaraju, S. Sanvito, C. Franchini, J. He, A. Filippetti, P. Delugas, Danilo Puggioni, V. Fiorentini, R. Tiwari, P. Majumdar

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations

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).

Original languageEnglish (US)
Article number115114
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number11
DOIs
StatePublished - Sep 14 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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