Band Electronic Structure Study of Some Doped and Undoped γ-Ln2S3(Ln=La, Ce, Pr, and Nd) Rare Earth Sulfides through LMTO-TB Calculations

✍ Scribed by V. Zhukov; R. Mauricot; P. Gressier; M. Evain

• Publisher: Elsevier Science
• Year: 1997
• Tongue: English
• Weight: 294 KB
• Volume: 128
• Category: Article
• ISSN: 0022-4596
• DOI: 10.1006/jssc.1996.7185

✦ Synopsis

The electronic structures of the -Ln 2 S 3 (Ln ‫؍‬ La, Ce, Pr, and Nd) light rare earth sulfides are studied by means of the ab initio self consistent LMTO-ASA method in the tight-binding representation. Results show that the valence and the conduction bands are mainly S 3p and Ln 5d in character, respectively, with the 4 f levels in the electronic gap. A thorough analysis of the band energies and of the hybridizations leads to an interpretation of the compounds optical absorption edges, perfectly coherent with the experimental results. The influence of an alkali and alkaline earth metal insertion/substitution is discussed, and the effect on the band structure of a metal and/or sulfur nonstoichiometry is analyzed.