A Mixed-Space Formalism for the Dielectric Response in Periodic Systems
Physical Review B 52, 2225 - 2228 (1995)
A Mixed-Space Formalism for the Dielectric Response in Periodic Systems
We present a useful formalism for the calculation of the polarizability and dielectric response of periodic systems. Our approach is to introduce intermediate ‘‘mixed-space’’ functions with the full translational periodicity of the lattice. This is a considerable advantage over existing real-space methods since the decay length of a response function [such as ε(r,r’‖ω)] can be significantly larger than the Wigner-Seitz cell radius. Further, we show that, in supercell calculations, these mixed-space functions decay as fast as the corresponding real-space quantities within one supercell, so that the present scheme can be combined with usual real-space cutoff techniques. The advantage of the present method compared to a standard reciprocal space approach is exemplified for the case of bulk silicon and for the case of a Si surface in a slab geometry.
Additional Information
- Download
- Preprint - 707.53 KB
- Doi
- http://dx.doi.org/10.1103/PhysRevB.52.R2225