Optical properties of periodic systems within the current-current response framework: Pitfalls and remedies

Article

关键词: ELECTRON-HOLE INTERACTION;    FUNCTIONAL THEORY;    DIELECTRIC-CONSTANT;    QUASI-PARTICLE;    REAL-SPACE;    SEMICONDUCTORS;    EXCITATIONS;    TOOL;   

DOI  :  10.1103/PhysRevB.95.155203

来源: SCIE

【 摘 要 】

We compare the optical absorption of extended systems using the density-density and current-current linear response functions calculated within many-body perturbation theory. The two approaches are formally equivalent for a finite momentum q of the external perturbation. At q = 0, however, the equivalence is maintained only if a small q expansion of the density-density response function is used. Moreover, in practical calculations, this equivalence can be lost if one naively extends the strategies usually employed in the density-based approach to the current-based approach. Specifically, we discuss the use of a smearing parameter or of the quasiparticle lifetimes to describe the finite width of the spectral peaks and the inclusion of electron-hole interaction. In those instances, we show that the incorrect definition of the velocity operator and the violation of the conductivity sum rule introduce unphysical features in the optical absorption spectra of three paradigmatic systems: silicon (semiconductor), copper (metal) and lithium fluoride (insulator). We then demonstrate how to correctly introduce lifetime effects and electron-hole interactions within the current-based approach.

【 授权许可】

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