Investigation of Some Ground State Properties of Lithium with the All Electron MAPW Method

✍ Scribed by H. Bross

• Publisher: John Wiley and Sons
• Year: 2002
• Tongue: English
• Weight: 149 KB
• Volume: 229
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/1521-3951(200202)229:3<1359::aid-pssb1359>3.0.co;2-p

✦ Synopsis

The electronic structure of lithium is evaluated by use of the LDA-MAPW self-consistent scheme and sophisticated exchange correlation functionals. From the volume dependence of the total energy the equilibrium lattice parameter, the bulk modulus, and the cohesion energy are derived. Various magnitudes characterising the shape of the Fermi surface are evaluated and compared with rather controversial experimental facts. The present investigations favour a Fermi surface relatively largely distorted. This conclusion is supported by calculations of the Compton profiles which are found in close accord with recent measurements of the directional Compton profiles by Schu ¨lke et al.