Electronic structures of lanthanum, samarium, and gadolinium sulfides

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

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)97-105
Number of pages9
JournalAIMS Materials Science
Volume2
Issue number2
DOIs
StatePublished - Jan 1 2015

Fingerprint

Samarium
Lanthanum
Gadolinium
Sulfides
Electronic structure
Lanthanoid Series Elements
Rare earth elements
Coulomb interactions
Discrete Fourier transforms
Density functional theory

Keywords

  • Density functional theory
  • Density of states
  • Electronic structure
  • Lanthanide sulfides
  • Metallic
  • Semiconducting

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Electronic structures of lanthanum, samarium, and gadolinium sulfides. / Wang, Lu; Marin, Chris M.; Mei, Wai Ning; Cheung, Chin Li.

In: AIMS Materials Science, Vol. 2, No. 2, 01.01.2015, p. 97-105.

Research output: Contribution to journalArticle

Wang, Lu ; Marin, Chris M. ; Mei, Wai Ning ; Cheung, Chin Li. / Electronic structures of lanthanum, samarium, and gadolinium sulfides. In: AIMS Materials Science. 2015 ; Vol. 2, No. 2. pp. 97-105.
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