Session D20: Focus Session: Ferroelectric and Other Oxides
2:30 PM–5:30 PM, Monday, March 5, 2007
Colorado Convention Center Room: 105
Sponsoring Unit:
DMP
Chair: C. Stephen Hellberg, Naval Research Laboratory
Abstract ID: BAPS.2007.MAR.D20.5
Abstract: D20.00005 : First-principles study of polarization and piezoelectric properties of Zn$_{1-x}$Mg$_x$O
3:18 PM–3:30 PM
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Abstract 
Authors:
Andrei Malashevich
David Vanderbilt
(Rutgers University)
Wurtzite ZnO can be substituted with up to $\sim$30\% MgO to form a metastable Zn$_{1-x}$Mg$_x$O alloy while still retaining the wurtzite structure. Because this alloy has a larger band gap than pure ZnO, Zn$_{1-x}$Mg$_x$O/ZnO quantum wells and superlattices have been much studied recently as promising candidates for applications in optoelectronic and electronic devices. Here, we report the results of an {\it ab-initio} study of the spontaneous polarization of Zn$_{1-x} $Mg$_x$O alloys as a function of their composition. We perform calculations of the crystal structure based on density-functional theory in the local-density approximation, and the polarization is calculated using the Berry-phase approach. We decompose the changes in polarization into purely electronic, lattice-displacement mediated, and strain mediated components, and quantify the relative importance of these contributions. We consider both free-stress and epitaxial-strain elastic boundary conditions, and show that our results can be fairly well reproduced by a simple model in which the piezoelectric response of pure ZnO is used to estimate the polarization change of the Zn$_{1-x}$Mg$_x$O alloy induced by epitaxial strain.
To cite this abstract, use the following reference: http://meetings.aps.org/link/BAPS.2007.MAR.D20.5