FLAPW METHOD AND PRACTICAL CALCULATION FOR Gd CRYSTAL: ELECTRONIC STRUCTURE AND MAGNETIC PHASE STABILITY

Abstract

Description and understanding of electronic structures and magnetic properties of gadolinium Gd have been challenging. Especially, its magnetic phase stability of gadolinium has been in debate for a long time. In this report, the precise all-electron full-potential linearized augmented plane wave (FLAPW) method is introduced to study properties of Gd. Due to strongly localized f-states, the calculation may lead to weird results depending on defined parameters. The calculations including both 4f-core and 4f-band models are performed. The analysis of the electronic structure and magnetic phase stability are shown and discussed. All the results are good agreement with available experiments and previous theoretical reports