Heat excitation of electronic band structure in lithium

V. A. Popov

doi:10.1117/12.240844

31 May 1996 Heat excitation of electronic band structure in lithium

V. A. Popov

Proceedings Volume 2715, Smart Structures and Materials 1996: Mathematics and Control in Smart Structures; (1996) https://doi.org/10.1117/12.240844
Event: 1996 Symposium on Smart Structures and Materials, 1996, San Diego, CA, United States

Abstract

Procedures are presented for the accurate calculation of the band energy of a solid within the framework of the Hartree-Fock approximation. The starting point is a self-consistent calculation using a Gaussian basis. The method is applied to study the band energy of metallic lithium as a function of temperature. Calculated density of states, optical conductivity, K X- ray emission edge, and some other electronic properties agree with the experiment. We have found small energy-band changes for lithium, most notably a widening of electronic core states, and transfer of external electrons from s-symmetry states to p-symmetry states.

Citation Download Citation

V. A. Popov "Heat excitation of electronic band structure in lithium", Proc. SPIE 2715, Smart Structures and Materials 1996: Mathematics and Control in Smart Structures, (31 May 1996); https://doi.org/10.1117/12.240844

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