Please wait a minute...
J Mater Sci Technol  2004, Vol. 20 Issue (04): 429-431    DOI:
Research Articles Current Issue | Archive | Adv Search |
Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2
Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG
Department of Physics, Xiamen University, Fujian 361005, China
Download:  HTML  PDF(296KB) 
Export:  BibTeX | EndNote (RIS)      
Abstract  The electronic structures of CuS2, CuSe2 and CuTe2 with pyrite structures, within the framework the density-functional theory have been investigated. The calculated results explained the recent experimental results which show that there is no clear indication of strong electron correlations in the electronic properties of Cu pyrites, due to the dominant chalcogen p character rather than d characteristic of Cu at the Fermi level.
Key words:  Ab initio calculations      Copper pyrites      Electronic structures      
Received:  01 January 1900     
Corresponding Authors:  Zizhong ZHU     E-mail:  zzhu@xmu.edu.cn

Cite this article: 

Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG. Ab Initio Calculations of the Electronic Structures of Copper Pyrites CuS2, CuSe2 and CuTe2. J Mater Sci Technol, 2004, 20(04): 429-431.

URL: 

https://www.jmst.org/EN/     OR     https://www.jmst.org/EN/Y2004/V20/I04/429

[1] A.Bither, C.T.Prewitt, J.L.Gillson, P.E.Bierstedt, R.B.Flippen and H.S.Young: Solid State Commun, 1966, 4, 533.
[2] R.A.Munson, W.DeSorbo and J.S.Kouvel: J. Chem, Phys.,1967, 47, 1769.
[3] M.Kontani, T.Tutui, T.Moriwaka and T.Mizukoshi: PhysicaB, 2000, 284-288, 675.
[4] H.Ueda, M.Nohara, K.Kitazawa and H.Takagi: Phys. Rev. B,2002, 65, 155104.
[5] M.A.Khan: J. Phys. C: Solid State Phys., 1976, 9, 81.
[6] D.W.Bullett: J. Phys. C: Solid State Phys., 1982, 15, 6163.
[7] P.Hohenberg and W.Kohn: Phys. Rev. B, 1964, 136, 864.
[8] W.Kohn and L.J.Sham: Phys. Rev., 1965, 140, A1133.
[9] D.M.Ceperley and B.J.Alder: Phys. Rev, Lett., 1980, 45, 566.
[10] J.P.Perdew and A.Zunger: Phys. Rev. B, 1981, 23, 5048.
[11] S.G.Louie, K.M.Ho and M.L.Cohen: Phys. Rev. B, 1979, 19,1774.
[12] K.M.Ho, C.Elsasser, C.T.Chan and M.Fahnle: J. Phys.: Con-dens. Matter., 1992, 4, 5189.
[13] C.Elsasser, N.Takeuchi, K.M.Ho, C.T.Chan and M.Fahnle: J.Phys.: Condens. Matter., 1990, 2, 4371.
[14] V.Milman, M.H.Lee and M.C.Payne: Phys. Rev. B, 1994, 49,16300.
[15] O.Jepsen and O.K.Anderson: Solid State Commun., 1971, 9,1763.
[16] G.Krill, P.Panissod, M.F.Lapierre, F.Gautier, C.Robert andM.N.Eddine: J. Phys. C: Solid State Phys., 1976, 9, 1521.
[1] Dan LI, Yousong GU, Zuoren NIE, Bo WANG, Hui YAN. Ab initio Calculations of Magnetic Properties of Fe16N2[J]. J. Mater. Sci. Technol., 2006, 22(06): 833-838.
[2] Zhufeng HOU, Aiyu LI, Zizhong ZHU, Meichun HUANG, Yong YANG. Ab initio Calculations of the Formation Energies of Lithium Intercalations in SnSb[J]. J. Mater. Sci. Technol., 2004, 20(06): 743-745.
No Suggested Reading articles found!
ISSN: 1005-0302
CN: 21-1315/TG
Home
About JMST
Privacy Statement
Terms & Conditions
Editorial Office: Journal of Materials Science & Technology , 72 Wenhua Rd.,
Shenyang 110016, China
Tel: +86-24-83978208
E-mail:JMST@imr.ac.cn

Copyright © 2016 JMST, All Rights Reserved.