Journal
PHYSICAL REVIEW B
Volume 90, Issue 11, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.115143
Keywords
-
Funding
- DFG [SPP1458 BOE3536-2]
- NAWI Graz
Ask authors/readers for more resources
Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation of even the bare susceptibility, which depends on the computation of matrix elements and sums over energy bands, is very work intensive and therefore various approximations have been introduced to speed up such calculations. We present a reliable and efficient implementation of the tetrahedron method which allows us to accurately calculate both static and dynamic bare susceptibilities, based on full-potential density functional theory (DFT) calculations. In the light of the exact results we assess the effects of replacing the matrix elements by a constant and the impact of truncating the sum over the energy bands. Results will be given for representative and topical materials such as Cr, a classical transition metal, as well as the iron-based superconductor FeSe.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available