Density-operator theory of orbital magnetic susceptibility in periodic insulators

Article

关键词: FUNCTIONAL PERTURBATION-THEORY;    NMR CHEMICAL-SHIFTS;    POLARIZATION;    DIELECTRICS;    SOLIDS;    FIELD;   

DOI  :  10.1103/PhysRevB.84.064445

来源: SCIE

【 摘 要 】

The theoretical treatment of homogeneous static magnetic fields in periodic systems is challenging, as the corresponding vector potential breaks the translational invariance of the Hamiltonian. Based on density operators and perturbation theory, we propose for insulators a periodic framework for the treatment of magnetic fields up to arbitrary order of perturbation, similar to widely used schemes for electric fields. The second-order term delivers a new, remarkably simple formulation of the macroscopic orbital magnetic susceptibility for periodic insulators. We validate the latter expression using a tight-binding model, analytically from the present theory and numerically from the large-size limit of a finite cluster, with excellent numerical agreement.

【 授权许可】

Free