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Electronic structures of lanthanum, samarium, and gadolinium sulfides

Authors :
Lu Wang
Chris M. Marin
Wai-Ning Mei
Chin Li Cheung
Source :
AIMS Materials Science, Vol 2, Iss 2, Pp 97-105 (2015)
Publication Year :
2015
Publisher :
AIMS Press, 2015.

Abstract

In this study, we report our efforts to elucidate the electronic structures of two lattice structures of lanthanide sulfides (LnS and Ln3S4) and for three lanthanides (Ln = La, Sm and Gd) using density functional theory calculations performed with the CASTEP code. A DFT+U method was used for the corrections of on-site Coulomb interactions with U = 6 eV. The calculated electronic structures show that both lanthanum and gadolinium sulfides have metallic properties, consistent with the available experimental results. However, the calculated electronic structure of Sm3S4 is considerably different from those of the La3S4 and Gd3S4 and is predicted to have semiconducting properties.

Details

Language :
English
ISSN :
23720484
Volume :
2
Issue :
2
Database :
Directory of Open Access Journals
Journal :
AIMS Materials Science
Publication Type :
Academic Journal
Accession number :
edsdoj.b6b22327f704f51966bb7a5499ed329
Document Type :
article
Full Text :
https://doi.org/10.3934/matersci.2015.2.97