Electronic structures of lanthanum, samarium, and gadolinium sulfides

Authors

Lu Wang, University of Nebraska at Omaha
Chris M. Marin, University of Nebraska - Lincoln
Wai-Ning Mei, University of Nebraska at OmahaFollow
Chin Li Cheung, University of Nebraska-LincolnFollow

Author ORCID Identifier

Wai-Ning Mei

Document Type

Article

Publication Date

5-31-2015

Publication Title

AIMS Materials Science

Volume

2

Issue

2

First Page

97

Last Page

105

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.

Comments

© 2015, Chin Li Cheung, et al., licensee AIMS Press.

Recommended Citation

Lu Wang, Chris M. Marin, Wai-Ning Mei, Chin Li Cheung. Electronic structures of lanthanum, samarium, and gadolinium sulfides. AIMS Materials Science, 2015, 2(2): 97-105. doi: 10.3934/matersci.2015.2.97

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 License.