Orbital state and magnetic properties of LiV2O4

Article

关键词: DENSITY-FUNCTIONAL CALCULATION;    STRONGLY CORRELATED SYSTEMS;    METAL-INSULATOR-TRANSITION;    MEAN-FIELD THEORY;    HEAVY-FERMION;    ELECTRONIC-STRUCTURE;    SPIN FLUCTUATION;    BAND-STRUCTURE;    THERMAL-EXPANSION;    HUBBARD-MODEL;   

DOI  :  10.1103/PhysRevB.67.085111

来源: SCIE

【 摘 要 】

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 a(1g) and e(g)(pi) orbitals cross the Fermi level, with the former being slightly lower in energy and narrower in bandwidth. In this situation, the d-d Coulomb interaction leads to an almost localization of one electron per V ion in the a(1g) orbital, while the e(g)(pi) orbitals form relatively broad bands with 1/8 filling. The theoretical high-temperature paramagnetic susceptibility chi(T) follows a Curie-Weiss law with an effective paramagnetic moment p(eff)=1.65 in agreement with the experimental results.

【 授权许可】

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