| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
|
|
|
|
Bulk Modulus and Electronic Band Structure of ZnGa2X4(X=S,Se): a First-Principles Study |
| JIANG Xiao-Shu, MI Shu, SUN Peng-Jun, LU Yuan, LIANG Jiu-Qing |
| Department of Physics, Shanxi University, Taiyuan 030006 |
|
| Cite this article: |
|
JIANG Xiao-Shu, MI Shu, SUN Peng-Jun et al 2009 Chin. Phys. Lett. 26 077102 |
|
|
|
|
Abstract First-principles local density functional calculations are presented for the compounds ZnGa2X4 (X=S,Se). We investigate the bulk moduli and electronic band structures in a defect chalcopyrite structure. The lattice constants and internal parameters are optimized. The electronic structures are analysed with the help of total and partial density of states. The relation between the cohesive energy and the unit cell volume is obtained by fully relaxed structures. We derive the bulk modulus of ZnGa2X4 by fitting the Birch-Murnaghan's equation of state. The extended Cohen's empirical formula agrees well with our ab initio results.
|
| Keywords:
71.20.Nr
62.20.De
|
|
|
Received: 29 April 2009
Published: 02 July 2009
|
|
|
|
|
|
|
|
[1] Take Y, Ozaki S and Adachi S 2007 Phys. Rev. B 76 035202
[2] Sasaki M, Ozaki S and Adachi S 2005 Phys. Rev. B 72 045218
[3] Joshi N V, Luengo J and Vera F 2007 MaterailsLettters 61 1926
[4] Eifler A, Krauss G, Riede V, Kramer V and Grill W 2005 J. Phys. Chem. Solids 66 2052
[5] Meenakshi S, Vijyakumar V, Godwal B K, Eifler A, OrgzallI, Tkachev S and Hochheimer H D 2006 J. Phys. Chem. Solids 67 1660
[6] Ozaki S and Adachi S 2001 Phys. Rev. B 64085208
[7] Ursaki V V, Burlakov I I, Iignyanu I M, Raptis Y S,Anastassakis E and Anedda A 1999 Phys. Rev. B 59 257
[8] Georgobiani A N, Radautsan S I and Tiginyanu I M 1985 Sov. Phys. Semicond. 10 121
[9] Radautsan S I and Tiginyanu I M 1993 Jpn. J. Appl.Phys. 32 (suppl. 3) 5
[10] Bernard J E and Zunger A 1988 Phys. Rev. B 376835
[11] Jiang X S and Lambrecht R L W 2004 Phys. Rev. B 69 035201
[12] Allakhverdiev K, Gashimzade F, Kerimova T, Mitani T,Naitou T, Matsuishi K and Onari S 2003 J. Phys. Chem. Sol. 64 1597
[13] Kim H G and Kim W T Kim 1990 Phys. Rev. B 418541
[14] Hahn H, Frank G, Klinger W, St\"orger A D and St\"orgerG 1955 Z. Anorg. Allg. Chem. 279 241
[15] Lottici P P and Mazzetti C 1983 Solid StateCommun. 46 681
[16] Antonioli G, Lottici P P and Razzetti C 1989 Phys.Status Solidi B 152 39
[17] Hanada T, Izumi F, Nakamura Y, Nittono O, Huang Q andSantoro A 1998 Physica B 241--243 373
[18] Kohn W and Sham L J 1965 Phys. Rev. 140A1133
[19] Gonze X, Beuken J M, Caracas R et al 2002 Comput.Mater. Sci. 25 478
[20] Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[21] Birch F 1947 Phys. Rev. 71 809
[22] Cohen M L 1985 Phys. Rev. B 32 7988
[23] Turowski M, Kisiel A and Giriat W 1984 J. Phys. C 17 L661 |
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
