TY - JOUR
T1 - Spectral density and metal-insulator phase transition in mott insulators within reduced density matrix functional theory
AU - Sharma, S.
AU - Dewhurst, J. K.
AU - Shallcross, S.
AU - Gross, E. K.U.
PY - 2013/3/12
Y1 - 2013/3/12
N2 - We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well-established many-body techniques, finding very good agreement in all cases. The physics behind the pressure induced insulator-metal phase transition in MnO is investigated. The driving mechanism of this transition is identified as increased crystal field splitting with pressure, resulting in a charge redistribution between the Mn eg and t2g symmetry projected states.
AB - We present a method for calculating the spectrum of periodic solids within reduced density matrix functional theory. This method is validated by a detailed comparison of the angular momentum projected spectral density with that of well-established many-body techniques, finding very good agreement in all cases. The physics behind the pressure induced insulator-metal phase transition in MnO is investigated. The driving mechanism of this transition is identified as increased crystal field splitting with pressure, resulting in a charge redistribution between the Mn eg and t2g symmetry projected states.
UR - http://www.scopus.com/inward/record.url?scp=84875025936&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.110.116403
DO - 10.1103/PhysRevLett.110.116403
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AN - SCOPUS:84875025936
SN - 0031-9007
VL - 110
JO - Physical Review Letters
JF - Physical Review Letters
IS - 11
M1 - 116403
ER -