TY - JOUR
T1 - Pressure induced high spin to low spin transition in magnesiowüstite
AU - Tsuchiya, Taku
AU - Wentzcovitch, Renata M
AU - Da Silva, Cesar R.S.
AU - De Gironcoli, Stefano
AU - Tsuchiya, Jun
PY - 2006/7
Y1 - 2006/7
N2 - 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.
AB - 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.
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U2 - 10.1002/pssb.200666814
DO - 10.1002/pssb.200666814
M3 - Article
AN - SCOPUS:33746441530
SN - 0370-1972
VL - 243
SP - 2111
EP - 2116
JO - Physica Status Solidi (B) Basic Research
JF - Physica Status Solidi (B) Basic Research
IS - 9
ER -