Pressure-driven metal-insulator transition in hematite from dynamical mean-field theory

J. Kuneš, Dm M. Korotin, M. A. Korotin, V. I. Anisimov, P. Werner

Research output: Contribution to journalArticlepeer-review

63 Citations (Scopus)

Abstract

The local density approximation combined with dynamical mean-field theory is applied to study the paramagnetic and magnetically ordered phases of hematite Fe2O3 as a function of volume. As the volume is decreased, a simultaneous first-order insulator-metal and high-spin to low-spin transition occurs close to the experimental value of the critical volume. The high-spin insulating phase is destroyed by a progressive reduction of the spectral gap with increasing pressure, upon closing of which the high-spin phase becomes unstable. We conclude that the transition in Fe2O3 at ≈50GPa can be described as an electronically driven volume collapse.

Original languageEnglish
Article number146402
JournalPhysical Review Letters
Volume102
Issue number14
DOIs
Publication statusPublished - 6 Apr 2009
Externally publishedYes

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