Elastic Coefficients of Zn1−x Be x O Solid Solutions: a First-Principles Study
Source: Journal of Electronic Materials, Volume 41, Number 11, November 2012 , pp. 3007-3012(6)
Abstract:ZnO-BeO solid solutions (Zn1−x Be x O, ZBO) are wide-band semiconductors that also display a strong spontaneous polarization. We present here the results of density functional theory calculations to determine the elastic stiffness coefficients as a function of the Be concentration x. We construct three distinct supercells for ZBO solid solutions, including the prototypical wurtzite (P63 mc) structure and orthorhombic supercells with Pmn21/Pna21 or P21 symmetry. The components of the elastic stiffness tensor and the bulk modulus of ZBO in the three constructs are almost identical. The bulk modulus of ZBO solid solutions varies from 139.5 GPa to 211.6 GPa for x = 0 and x = 1, respectively, with bowing parameter of 41.9 GPa.
Document Type: Research Article
Publication date: November 2012