Papers
Topics
Authors
Recent
Gemini 2.5 Flash
Gemini 2.5 Flash
173 tokens/sec
GPT-4o
7 tokens/sec
Gemini 2.5 Pro Pro
46 tokens/sec
o3 Pro
4 tokens/sec
GPT-4.1 Pro
38 tokens/sec
DeepSeek R1 via Azure Pro
28 tokens/sec
2000 character limit reached

Finite temperature external potential in crystalline solids (1405.5408v2)

Published 21 May 2014 in cond-mat.mtrl-sci

Abstract: Thermal vibrations alter the external potential. Allen (Phys. Rev. B 18 (1978) 5217) proved that at finite temperatures the pseudopotential form factors are corrected by a Debye-Waller Factor (DWF). We generalize this result to the crystal potential. (The generalization to the all-electron case of the nuclear potential fails due to the breakdown of the rigid-atom approximation.) This finite temperature formalism only gives thermal-averaged properties and no dynamical information can be obtained. Hence, it is labeled the Quasi Ab Initio formalism. Analogous to the use of experimental lattice parameters in ab initio studies, experimental DWF can also be used. The justification is identical; the experimental parameters can be validated by separate ab initio studies. Our work transforms, forty years later, Kasowski's empirical study (Phys. Rev. B. 8 (1973) 1378) into the first ab initio finite temperature band structure calculation. This formalism opens the way to obtain ab initio finite temperature thermal-averaged properties from a single calculation.

Summary

We haven't generated a summary for this paper yet.