Self-consistent spin-polarized energy bands of sodium

✍ Scribed by A. Michael Boring

• Publisher: John Wiley and Sons
• Year: 1970
• Tongue: English
• Weight: 841 KB
• Volume: 4
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560040308

✦ Synopsis

Abstract

The energy bands of sodium have been calculated by the augmented‐plane wave method and carried to self‐consistency for both a non‐spin‐dependent and spin‐dependent potential. The results are compared with those of previous calculations and with experimental data. It was found that the energy gaps introduced by the spin‐dependent potential remained when the calculations were carried to self‐consistency. Analysis of the present results involved comparison of the spin‐dependent method with Löwdin's Alternant Molecular Orbital method and with Overhauser's Spin‐Density‐Wave model, and an analogy is drawn between the spin‐dependent calculation and spin‐polarized atomic calculations. By calculating the total energies as a functional of the self‐consistent charge desity, it was determined that the spin‐polarized crystal state had a lower energy than the state obtained from the non‐spin‐dependent potential. The approximations used in the calculations are discussed.