Değişen Sıcaklık Koşullarının LiNi2Sn Malzemesinin Elektronik Seviyeleri Üzerine Etkilerinin Araştırılması: Bir Ab-Initio Çalışması

Abstract

In this study, the electronic and crystal structures of the LiNi2Sn material—reported to have a stable crystal structure but not yet thoroughly studied—were examined at various temperatures, and traces of the thermoelectric property were looked for in light of the results. A test research was carried out with a fresh perspective on the thermoelectric property traces on the electrical and crystal structures in order to promote the studies of thermoelectric materials, and the results were provided with complete analysis. Theoretical investigations using X-ray absorption fine structure (XAFS) spectroscopic calculations were made into the electronic structural characteristics of the LiNi2Sn material. Calculations were made with XAFS code FEFF 8.20 under increasing temperature conditions of 300 K, 323 K, 373 K, and 423 K. Findings from the study included the quantity and potency of the atoms' outer shell electrons, which are where the photoelectrons are directed. The results of the study are compatible with the literature data.