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Electronic structures of lanthanum, samarium, and gadolinium sulfides

1 Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182, U.S.A.;
2 Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, U.S.A.;
3 Nebraska Center for Materials and Nanoscience, Lincoln, NE 68588, U.S.A.;
4 Current address: Department of Materials Science and Engineering, University of Science and Technology of China, Hefei, Anhui 230026, China

Special Issues: Rare-earth-based materials

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.
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Copyright Info: © 2015, Chin Li Cheung, et al., licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

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