2002/08/28 by I. A. Nekrasov, Z. V. Pchelkina, G. Keller +7 · 46 citations
Materials Science · Physics and Astronomy · #Advanced Condensed Matter Physics #Algorithm #Artificial intelligence #Computer science #Magnetic and transport properties of perovskites and related materials #Physics of Superconductivity and Magnetism #State (computer science) #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.67.085111
published in Physical review. B, Condensed matter 67(8) (American Physical Society) · 11 pages, 10 figures, 2 tables
arxiv created 2002/08/28 · openalex publication_date 2003/02/28 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
LiV2O4 is one of the most puzzling compounds among transition metal oxides because of its heavy-fermion-like behavior at low temperatures. In this paper we present results for the orbital state and magnetic properties of LiV2O4 obtained from a combination of density functional theory within the local density approximation and dynamical mean-field theory (DMFT). The DMFT equations are solved by quantum Monte Carlo simulations. The trigonal crystal field splits the V 3d orbitals such that the a1g and eg^\ensuremathπ orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d\ensuremath-d Coulomb interaction leads to an almost localization of one electron per V ion in the a1g orbital, while the eg^\ensuremathπ orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility \ensuremathχ(T) follows a Curie-Weiss law with an effective paramagnetic moment peff=1.65 in agreement with the experimental results.