LDA+DMFT study of magnetic transition and metallization in CoO under pressure

A. A. Dyachenko, A. O. Shorikov, A. V. Lukoyanov, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)

Abstract

The magnetic and spectral properties of the paramagnetic phase of CoO at ambient and high pressures have been calculated within the LDA+DMFT method combining local density approximation (LDA) with dynamical mean-field theory (DMFT). From our results CoO at ambient pressure is a charge transfer insulator in the high-spin t 2g 5e g 2 configuration. The energy gap is continuously decreased, and finally a transition into metallic state occurs with the increase in pressure that is consistent with experimental behavior of electrical resistivity. Notably, the metal-insulator transition in CoO is found to be accompanied by the high-spin to low-spin (HS-LS) transition in agreement with XES data. The metal-insulator transition is orbital selective in the t 2g states of cobalt only, whereas the e g states become metallic after the spin transition at higher pressures.

Original languageEnglish
Pages (from-to)56-60
Number of pages5
JournalJETP Letters
Volume96
Issue number1
DOIs
Publication statusPublished - Sep 2012
Externally publishedYes

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