Theory Department
Max Planck Institute of Microstructure Physics
1997    
1998    
1999    
2000    
2001    
2002    
2003    
2004    
2005    
2006    
2007    
2008    
2009    
2010    
2011    
2012    
2013    
2014    
2015    
2016    
2017    
2018    
2019    
2020    
2021    
Sharma, S., Dewhurst, J. K., Shallcross, S., Gross, E. K. U.

Spectral density and metal-insulator phase transition in Mott insulators within reduced density matrix functional theory
Physical Review Letters 110, (11),pp 116403/1-5 (2013)
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.

TH-2013-06