Spectral density and metal-insulator phase transition in mott insulators within reduced density matrix functional theory

S. Sharma*, J. K. Dewhurst, S. Shallcross, E. K.U. Gross

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

64 Scopus citations

Abstract

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.

Original languageAmerican English
Article number116403
JournalPhysical Review Letters
Volume110
Issue number11
DOIs
StatePublished - 12 Mar 2013
Externally publishedYes

Fingerprint

Dive into the research topics of 'Spectral density and metal-insulator phase transition in mott insulators within reduced density matrix functional theory'. Together they form a unique fingerprint.

Cite this