First-principles study of polarization in Zn_1−xMg_xO

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Andrei Malashevich and David Vanderbilt
Department of Physics & Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA

Received 28 August 2006; published 4 January 2007

WurtziteZnO can be substituted with up to ~30% MgO toform a metastable Zn_1−xMg_xO alloy while still retaining the wurtzitestructure. Because this alloy has a larger band gap thanpure ZnO, Zn_1−xMg_xO/ZnO quantum wells and superlattices are of interestas candidates for applications in optoelectronic and electronic devices. Here,we report the results of an ab initio study ofthe spontaneous polarization of Zn_1−xMg_xO alloys as a function oftheir composition. We perform calculations of the crystal structure basedon density-functional theory in the local-density approximation, and the polarizationis calculated using the Berry-phase approach. We decompose the changesin polarization into purely electronic, lattice-displacement-mediated, and strain-mediated components, andquantify the relative importance of these contributions. We consider bothfree-stress and epitaxial-strain elastic boundary conditions, and show that ourresults can be fairly well reproduced by a simple modelin which the piezoelectric response of pure ZnO is usedto estimate the polarization change of the Zn_1−xMg_xO alloy inducedby epitaxial strain.

URL:	http://link.aps.org/doi/10.1103/PhysRevB.75.045106
DOI:	10.1103/PhysRevB.75.045106
PACS:	77.22.Ej; 77.65.Bn; 77.84.Bw 77.22.Ej Dielectric polarization and depolarization 77.65.Bn Piezoelectric and electrostrictive constants 77.84.Bw Dielectric, piezoelectric, and ferroelectric elements, oxides, nitrides, borides, carbides, chalcogenides, etc. YEAR: 2007
KEYWORDS:	zinc compounds, magnesium compounds, II-VI semiconductors, semiconductor quantum wells, energy gap, ab initio calculations, crystal structure, density functional theory, Berry phase, piezoelectricity, dielectric polarisation

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A. Ohtomo, M. Kawasaki, T. Koida, K. Masubuchi, H. Koinuma, Y. Sakurai, Y. Yoshida, T. Yasuda, and Y. Segawa, Appl. Phys. Lett. 72, 2466 (1998).
A. Bykhovski, B. Gelmont, M. Shur, and A. Khan, J. Appl. Phys. 77, 1616 (1995).
T. Gruber, C. Kirchner, R. Kling, F. Reuss, and A. Waag, Appl. Phys. Lett. 84, 5359 (2004).
Z. C. Tu and X. Hu, Phys. Rev. B 74, 035434 (2006).
H. J. Xiang, J. Yang, J. G. Hou, and Q. Zhu, Appl. Phys. Lett. 89, 223111 (2006).
Y. W. Heo, C. Abernathy, K. Pruessner, W. Sigmund, D. P. Norton, M. Overberg, F. Ren, and M. F. Chisholm, J. Appl. Phys. 96, 3424 (2004).
A. Schleife, F. Fuchs, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 245212 (2006).
A. Dal Corso, M. Posternak, R. Resta, and A. Baldareschi, Phys. Rev. B 50, 10715 (1994).
S. Limpijumnong and W. R. L. Lambrecht, Phys. Rev. B 63, 104103 (2001).
M. Sanati, G. L. W. Hart, and A. Zunger, Phys. Rev. B 68, 155210 (2003).
S. Goedecker, M. Teter, and J. Hütter, Phys. Rev. B 54, 1703 (1996).
N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991).
N. A. Hill and U. Waghmare, Phys. Rev. B 62, 8802 (2000).
R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993).
J. Serrano, A. H. Romero, F. J. Manjón, R. Lauck, M. Cardona, and A. Rubio, Phys. Rev. B 69, 094306 (2004).
F. Decremps, F. Datchi, A. M. Saitta, A. Polian, S. Pascarelli, A. DiCicco, J. P. Itié, and F. Baudelet, Phys. Rev. B 68, 104101 (2003).
X. Wu, D. Vanderbilt, and D. R. Hamann, Phys. Rev. B 72, 035105 (2005).