Pressure induced high spin to low spin transition in magnesiowüstite

Taku Tsuchiya, Renata M Wentzcovitch, Cesar R.S. Da Silva, Stefano De Gironcoli, Jun Tsuchiya

Research output: Contribution to journalArticlepeer-review

16 Scopus citations

Abstract

Using a rotationally invariant formulation of LDA + U, we report a successful study of the high spin (HS)/ low spin (LS) transition in low solute concentration magnesiowüstite (Mw), (Mg1-xFex)O, (x < 20%), the second most abundant phase in Earth's lower mantle. The HS state crosses over smoothly to the LS state passing through an insulating mixed spins state where properties change continuously, as seen experimentally. These encouraging results indicate this method should enable first principles studies of strongly correlated iron-bearing minerals, a major class of mineral physics problems.

Original languageEnglish (US)
Pages (from-to)2111-2116
Number of pages6
JournalPhysica Status Solidi (B) Basic Research
Volume243
Issue number9
DOIs
StatePublished - Jul 1 2006

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