Journal
PHYSICAL REVIEW LETTERS
Volume 112, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.112.146401
Keywords
-
Categories
Funding
- Deutsche Forschungsgemeinschaft [TRR 80, FOR 1346]
- Russian Foundation for Basic Research [13-02-00050]
Ask authors/readers for more resources
We introduce a novel computational approach for the investigation of complex correlated electron materials which makes it possible to evaluate interatomic forces and, thereby, determine atomic displacements and structural transformations induced by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented with the linear-response formalism regarding atomic displacements. We apply this new technique to explore structural transitions of prototypical correlated systems such as elemental hydrogen, SrVO3, and KCuF3
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available