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

• Published in: Journal of solid state chemistry Vol. 128; no. 2; pp. 197 - 204
• Main Authors: Zhukov, V., Mauricot, R., Gressier, P., Evain, M.
• Format: Journal Article
• Language: English
• Published: San Diego, CA Elsevier Inc 01.02.1997; Elsevier
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Methods of electronic structure calculations; Other inorganic compounds; Physics; Theories and models of many electron systems; Band structure; Cerium sulfides; Praseodymium sulfides; Inorganic compounds; Theoretical study; Doped materials; Binary compounds; Hybridization; Rare earth compounds; Tight binding approximation; LMTO ASA method; Ab initio calculations; Energy-level density; Lanthanum sulfides; Neodymium sulfides
• ISSN: 0022-4596; 1095-726X
• DOI: 10.1006/jssc.1996.7185

The electronic structures of the γ-Ln2S3Ln=La, Ce, Pr, and Nd) light rare earth sulfides are studied by means of theab initioself consistent LMTO-ASA method in the tight-binding representation. Results show that the valence and the conduction bands are mainly S 3pandLn5din character, respectively, with the 4flevels 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 analysed.