Electronic structures of lanthanum, samarium, and gadolinium sulfides

Lu Wang; Chris M. Marin; Wai-Ning Mei; Chin Li Cheung; Lu Wang; Chris M. Marin; Wai-Ning Mei; Chin Li Cheung

doi:10.3934/matersci.2015.2.97

AIMS Materials Science

2015, Volume 2, Issue 2: 97-105. doi: 10.3934/matersci.2015.2.97

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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

Received: 09 March 2015 Accepted: 24 May 2015 Published: 31 May 2015

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.
- lanthanide sulfides,
- electronic structure,
- density of states,
- density functional theory,
- metallic,
- semiconducting
Citation: Lu Wang, Chris M. Marin, Wai-Ning Mei, Chin Li Cheung. Electronic structures of lanthanum, samarium, and gadolinium sulfides[J]. AIMS Materials Science, 2015, 2(2): 97-105. doi: 10.3934/matersci.2015.2.97

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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.

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