Work

First-Principles Calculation of Atomic Forces and Structural Distortions in Strongly Correlated Materials

Year: 2014

Type: article

Abstract: 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.

Source: Physical Review Letters

DOI: 10.1103/physrevlett.112.146401

Authors: I. Leonov, V. I. Anisimov, D. Vollhardt

Institutions: University of Augsburg, Ural Federal University, M.N. Mikheev Institute of Metal Physics

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funders: Russian Foundation for Fundamental Investigations, Deutsche Forschungsgemeinschaft, Russian Foundation for Basic Research

Awards: G2025742893, G580818053, G6399099069