Hostname: page-component-7479d7b7d-qs9v7 Total loading time: 0 Render date: 2024-07-10T17:26:47.794Z Has data issue: false hasContentIssue false
  • English
  • Français

Ab intio Investigations of Lattice Parameters in ZnMgO Alloys

Published online by Cambridge University Press:  31 January 2011

Markus Heinemann ,
Marcel Giar  and
Christian Heiliger
Markus Heinemann
Affiliation:
markus.heinemann@physik.uni-giessen.de, Justus Liebig University, I. Physikalisches Institut, Giessen, Germany
Marcel Giar
Affiliation:
marcel.giar@chemie.uni-giessen.de, Justus Liebig University, I. Physikalisches Institut, Giessen, Germany
Christian Heiliger
Affiliation:
christian.heiliger@physik.uni-giessen.de
Get access

Abstract

We perform density functional theory calculations to determine equilibrium lattice parameters of wurtzite Zn1-xMgxO alloys for Mg concentrations x ranging from 0 to 31.25 %. We use the local density approximation (LDA) as well as the generalized gradient approximation (GGA) for the exchange correlation functional. For the lattice constants a and c we find a deviation from Vegard's law and a constant unit cell volume independent of the Mg concentration.

Keywords

oxideOZn
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1201: Symposium H – Zinc Oxide and Related Materials-2009 , 2009 , 1201-H05-33
Copyright
Copyright © Materials Research Society 2010

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1 Ohtomo, A. and Tsukazaki, A., Semicond. Sci. Technol. 20, S1–S12 (2005)10.1088/0268-1242/20/4/001Google Scholar
2 Wassner, T. A., Laumer, B., Maier, S., Laufer, A., Meyer, B. K., Stutzmann, M. and Eickhoff, M., J. Appl. Phys., 105, 023505 (2009)10.1063/1.3065535Google Scholar
3 Fan, X. F., Sun, H. D., Shen, Z. X., Kuo, J.-L. and Lu, Y. M., J. Phys. Cond. Mat. 20, 235521 (2008)10.1088/0953-8984/20/23/235221Google Scholar
4 Maznichenko, I.V., Ernst, A., Bouhassoune, M., Henk, J., Däne, M., Lüders, M., Bruno, P., Hergert, W., Mertig, I., Szotek, Z., and Temmerman, W.M., Phys. Rev. B 80, 144101 (2009)10.1103/PhysRevB.80.144101Google Scholar
5 Ohsawa, T., Adachi, Y., Sakaguchi, I., Matsumoto, K., Haneda, H., Ueda, S., Yoshikawa, H., Kobayashi, K., Ohashi, N., Chem. Mater. 21, 144–150 (2009)10.1021/cm802467nGoogle Scholar
6PAW+LDA and PAW+GGA pseudopotentials were generated by AtomPAW (N. Holtzwarth)Google Scholar
7 Blöchl, P. E., Phys Rev. B 50, 17953 (1994)10.1103/PhysRevB.50.17953Google Scholar
8 Kresse, G. and Joubert, D., Phys. Rev. B 59, 1758 (1999)10.1103/PhysRevB.59.1758Google Scholar
9 Torrent, M., Jollet, F., Bottin, F., Zerah, G. and Gonze, X., Comput. Mat. Science 42, 337 (2008)10.1016/j.commatsci.2007.07.020Google Scholar
10 Gonze, X., Beuken, J.-M., Caracas, R., Detraux, F., Fuchs, M., Rignanese, G.-M., Sindic, L., Verstraete, M., Zerah, G., Jollet, F., Torrent, M., Roy, A., Mikami, M., Ghosez, Ph., Raty, J.-Y., Allan, D.C.. Comp. Mat. Sc. 25, 478–492 (2002)10.1016/S0927-0256(02)00325-7Google Scholar
11 Gonze, X., Rignanese, G.-M., Verstraete, M., Beuken, J.-M., Pouillon, Y., Caracas, R., Jollet, F., Torrent, M., Zerah, G., Mikami, M., Ghosez, Ph., Veithen, M., Raty, J.-Y., Olevano, V., Bruneval, F., Reining, L., Godby, R., Onida, G., Hamann, D.R., and Allan, D.C.. Zeit. Kristallogr. 220, 558–562 (2005)Google Scholar
12 Perdew, J. P. and Wang, Y., Phys. Rev. B 45, 13244 (1992)10.1103/PhysRevB.45.13244Google Scholar
13 Perdew, J. P., Burke, K., and Ernzerhof, M., Phys. Rev. Lett., 77, 3865 (1996)10.1103/PhysRevLett.77.3865Google Scholar
14 Landolt-Börnstein, , Numerical Data and Functional Relationships, Crystal Structure Data of Inorganic Compounds, Springer, Berlin (1975)Google Scholar
15 Karzel, H., Potzel, W., Köfferlein, M., Schiessl, W., Steiner, M., Hiller, U., vius, G. M. Kal, Mitchell, D. W., Das, T. P., Blaha, P., Schwarz, K. and Pasternak, M. P., Phys. Rev. B 53, 11425 (1996)10.1103/PhysRevB.53.11425Google Scholar
16 Decremps, F., Datchi, F., Saitta, A. M., Polian, A., Pascarelli, S., Cicco, A. Di, Itié, J. P. and Baudelet, F., Phys. Rev. B 68, 104101 (2003)10.1103/PhysRevB.68.104101Google Scholar
17 Recio, J. M., Blanco, M. A., Luaña, V., Pandey, R., Gerward, L. and Olsen, J. Staun, Phys. Rev. B 58, 8949 (1998)10.1103/PhysRevB.58.8949Google Scholar