Non-linear macroscopic polarization in III-V nitride alloys

Details Non-linear macroscopic polarization in III-V nitride alloys Non-linear macroscopic polarization in III-V nitride alloys

2001-03-02

arxiv.org/abs/cond-mat/0103050v1

Physics

Condensed Matter

Materials Science

RevTex 7 pages, 7 postscript figures embedded

Scientific paper

10.1103/PhysRevB.64.085207

We study the dependence of macroscopic polarization on composition and strain in wurtzite III-V nitride ternary alloys using ab initio density-functional techniques. The spontaneous polarization is characterized by a large bowing, strongly dependent on the alloy microscopic structure. The bowing is due to the different response of the bulk binaries to hydrostatic pressure, and to internal strain effects (bond alternation). Disorder effects are instead minor. Deviations from parabolicity (simple bowing) are of order 10 % in the most extreme case of AlInN alloy, much less at all other compositions. Piezoelectric polarization is also strongly non-linear. At variance with the spontaneous component, this behavior is independent of microscopic alloy structure or disorder effects, and due entirely to the non-linear strain dependence of the bulk piezoelectric response. It is thus possible to predict the piezoelectric polarization for any alloy composition using the piezoelectricity of the parent binaries.

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