Springer LINK: The European Physical Journal B - Abstract Volume 5 Issue 1 (1998) pp 45-52

The European Physical Journal B

ISSN: 1434-6028 (printed version)
ISSN: 1434-6036 (electronic version)

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Abstract Volume 5 Issue 1 (1998) pp 45-52

Ab initio calculation of elastic constants and electronic properties of ZnSe and ZnTe under uniaxial strain

J. Sörgel, U. Scherz (a)

Institut für Theoretische Physik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin, Germany

Received: 4 April 1998 / Accepted: 4 May 1998

Abstract: The second and third order elastic constants of ZnSe and ZnTe, the electronic deformation potentials, and other bulk properties under uniaxial strains are calculated. We used first-principles density-functional theory applied to supercells with the plane wave method and energy cutoffs of 30-40 Ry. The 3d states of Zn were treated as core states but a nonlinear core correction was used for the exchange and correlation energy. We determined the internal strain parameter and calculated the deformation density of unstrained ZnSe with and without Zn-3d valence states. The change of the electron density in ZnSe due to uniaxial strain in [001], [110], and [111] directions is demonstrated. We also present the density of states and the change of the deformation density of bulk ZnTe due to biaxial strain like in a thin epilayer on a GaAs(001) substrate. The change of the density of states is also discussed here. Finally, the Luttinger parameters of ZnSe are calculated.

PACS. 62.20.Dc Elasticity, elastic constants - 71.20.Nr Semiconductor compounds - 73.20.Dx Electron states in low-dimensional structures (superlattices, quantum well structures and multilayers)

(a) email: scherz@physik.tu-berlin.de

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