Electronic structures of lanthanum, samarium, and gadolinium sulfides

AIMS Materials Science

Wai-Ning Mei¹  Chin Li Cheung¹  Chris M. Marin² 

[1] ;Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, U.S.A.;

关键词: lanthanide sulfides;    electronic structure;    density of states;    density functional theory;    metallic;    semiconducting;   

DOI  :  10.3934/matersci.2015.2.97

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown