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Pressure induced high spin to low spin transition in magnesiowüstite
Author(s) -
Tsuchiya Taku,
Wentzcovitch Renata M.,
da Silva Cesar R. S.,
de Gironcoli Stefano,
Tsuchiya Jun
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200666814
Subject(s) - wüstite , spins , high pressure , phase transition , condensed matter physics , spin states , materials science , chemistry , thermodynamics , physics , metallurgy , hematite
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), (Mg 1– x Fe x )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. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)