Propertiesofstrainedzinc-blendeGaN: first-principlesstudy

MB Kanoun, AE Merad, J Cibert, H Aourag… - Journal of alloys and …, 2004 - Elsevier
Journal of alloys and compounds, 2004Elsevier
In this paper, we present a theoretical study of structural, elastic and electronic properties for
zinc-blende GaN using the full-potential augmented plane wave plus local orbitals (FP-
APW+ LO) method. The equilibrium lattice constants, the bulk modulus, the full set of cubic
elastic constants as well as internal strain parameter are determined. The strain-induced
changes at the low pressures in the band structure are determined for small strains. They
are also expressed in terms of deformation potentials for the Γ, L, and X eigenvalues of zinc …
In this paper, we present a theoretical study of structural, elastic and electronic properties for zinc-blende GaN using the full-potential augmented plane wave plus local orbitals (FP-APW+LO) method. The equilibrium lattice constants, the bulk modulus, the full set of cubic elastic constants as well as internal strain parameter are determined. The strain-induced changes at the low pressures in the band structure are determined for small strains. They are also expressed in terms of deformation potentials for the Γ, L, and X eigenvalues of zinc-blende structure near the band gap. The study of the pressure effect on ionicity factor is very helpful to understand the charge transfer and bonding character of GaN.
Elsevier
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