Electronic structures of lanthanum, samarium, and gadolinium sulfides

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

doi:10.3934/matersci.2015.2.97

AIMS Materials Science, 2015, 2(2): 97-105. doi: 10.3934/matersci.2015.2.97. Research article Special Issues

Export file:

Format

RIS(for EndNote,Reference Manager,ProCite)
BibTex
Text

Content

Citation Only
Citation and Abstract

Electronic structures of lanthanum, samarium, and gadolinium sulfides

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

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 date: , Accepted date: , Published date:

Special Issues: Rare-earth-based materials

Abstract Full Text(HTML) Figure/Table Related pages

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.

Figure/Table

Supplementary

Article Metrics

Keywords: 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. AIMS Materials Science, 2015, 2(2): 97-105. doi: 10.3934/matersci.2015.2.97

References:

1. Parida B, Iniyan S, Goic R (2011) A review of solar photovoltaic technologies. Renew Sust Energy Rev 15: 1625-1636.
2. Dughaish ZH (2002) Lead telluride as a thermoelectric material for thermoelectric power generation. Physica B 322: 205-223.
3. Jeon H, Ding J, Patterson W, et al. (1991) Blue-green injection laser diodes in (Zn, Cd)Se/ZnSe quantum wells. Appl Phys Lett 59: 3619-3621.
4. Hardman R (2006) A toxicologic review of quantum dots: Toxicity depends on physicochemical and environmental factors. Environ Health Perspect 114: 165-172.
5. Gschneidner KA, Beaudry BJ (1995) Rare Earth Compounds, In: Rowe DM, CRC Handbook for Thermoelectrics, CRC Press.
6. Meyer G, Morss LR (1991) Synthesis of lanthanide and actinide compounds, Norwell: Kluwer Academic Publishers.
7. Batlogg B, Kaldis E, Schlegel A, et al. (1976) Electronic structure of Sm monochalcogenides. Phys Rev B 14: 5503-5514.
8. Fairchild S, Cahay M, Murray PT, et al. (2012) Grain size, texture, and crystallinity in lanthanum monosulfide thin films grown by pulsed laser deposition. Thin Solid Films 524: 166-172.
9. Witz C, Huhuenin D, Lafait J, et al. (1996) Comparative optical studies of Ce₂S₃ and Gd₂S₃ compounds. J Appl Phys 79: 2038-2042.
10. Segall MD, Philip JDL, Probert MJ, et al. (2002) First-principles simulation: ideas, illustrations and the CASTEP code. Phys Condens Matter 14: 2717-2744.
11. Holtzberg F, Methfessel S (1966) Rare-Earth Compounds with the Th₃P₄-Type Structure. J Appl Phys 37: 1433-1435.
12. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865-3868.
13. Petersen M, Hafner J, Marsman M (2006) Structural, electronic and magnetic properties of Gd investigated by DFT+U methods: bulk, clean and H-covered (0001) surfaces. J Phy—Condens Mat 18: 7021-7043.
14. Jeffries JR, Veiga LSI, Fabbris G, et al. (2014) Robust ferromagnetism in the compressed permanent magnet Sm₂Co₁₇. Physical Review B 90.
15. Marzari N, Vanderbilt D, Payne MC (1997) Ensemble density functional theory for ab initio molecular dynamics of metals and finite-temperature insulators. Phys Rev Lett 79: 1337-1340.
16. Payne MC, Teter MP, Allan DC, et al. (1992) Iterative minimization techniques for ab initio total-energy calculations: Molecular dynamics and conjugate gradients. Rev Mod Phys 64: 1045-1097.
17. Eriksson O, Wills J, Mumford P, et al. (1998) Electronic structure of the LaS surface and LaS/CdS interface. Phys Rev B 57: 4067-4072.
18. Cotton FA, Wilkinson G (1966) Advanced inorganic chemistry; second ed.; Interscience Publishers: New York.
19. Shim JH, Kim K, Min BI, et al. (2002) Electronic structures of La₃S₄ and Ce₃S₄. Physica B 328:148-150.
20. Cahay M, Boolchand P, Fairchild SB, et al. (2011) Review article: Rare-earth monosulfides as durable and efficient cold cathodes. J Vac Sci Technol B 29: 602-1-14.
21. Strange P (1985) A band theory description of the valence transition in samarium sulphide. Physica 130B: 44-46.
22. Batlogg B, Kaldis E, Schlegel A, et al. (1976) Optical and electrical properties of the mixed valence compound Sm₃S₄. Solid State Commun 19: 673-676.
23. Marin CM, Wang L, Brewer JR, et al. (2013) Crystalline α-Sm₂S₃ nanowires: Structure and optical properties of an unusual intrinsically degenerate semiconductor. J Alloys Compd 563:293-299.
24. Grazhulis VA, Bozhko SI, Bolotin IL, et al. (1996) Electronic structure of the valence band of GdS_x and Gd₃S₄. Appl Surf Sci 104/105: 68-72.

show all references

This article has been cited by:

1. , Samarium Monosulfide (SmS): Reviewing Properties and Applications, Materials, 2017, 10, 8, 953, 10.3390/ma10080953

Reader Comments

your name: * your email: *

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)

Download full text in PDF

Associated material

Metrics