2008/04/30 by I. Leonov, N. Binggeli, Dmitry M. Korotin +6
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Condensed Matter Physics #Condensed matter physics #Distortion (music) #Electron #Electronic structure #Inorganic Fluorides and Related Compounds #Magnetic and transport properties of perovskites and related materials #Materials science #Paramagnetism #Physics #Quantum mechanics #Relaxation (psychology) #Statistical physics #Strongly correlated material #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevlett.101.096405
published as Phys. Rev. Lett. 101, 096405 (2008) · 4 pages, 3 figures
openalex publication_date 2008/08/29 · arxiv created 2008/09/03 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines ab initio band structure and dynamical mean-field theory and is implemented in terms of plane-wave pseudopotentials. The equilibrium Jahn-Teller distortion and antiferro-orbital order found for paramagnetic KCuF3 agree well with experiment.