Spectral density and metal-insulator phase transition in Mott insulators within RDMFT

E. K. U. Gross; J. K. Dewhurst; S. Shallcross; S. Sharma

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arxiv 1206.1712 v1 pith:7XK6NLFB submitted 2012-06-08 cond-mat.str-el cond-mat.mtrl-sci

Spectral density and metal-insulator phase transition in Mott insulators within RDMFT

S. Sharma , J. K. Dewhurst , S. Shallcross , E. K. U. Gross This is my paper

classification cond-mat.str-el cond-mat.mtrl-sci

keywords densitytransitionmethodphasepressureprojectedspectralagreement

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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, in all cases finding an excellent agreement. 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 $e_g$ and $t_2g$ symmetry projected states.

Spectral density and metal-insulator phase transition in Mott insulators within RDMFT

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