AB INITIO CALCULATIONS OF OPTICAL PHONON DEFORMATION POTENTIALS IN DIAMOND AND ZINC-BLENDE SEMICONDUCTORS

Ab initio calculations of optical-phonon deformation potentials (ODP's), i.e., d₀, d₃₀, d₁₀ (val) and d₁₀ (con) for sixteen semiconductors were carried out systematically. The calculations are based on the LMTO-ASA band-structure method within the framework of the frozen-phonon approximation model, in which the displacement of empty sphere is considered to match its atomic sphere partners, We have compared the d₀ values obtained by several different theoretical calculation methods and studied the main factors affecting them. It is pointed out that the two different models (rhombohedral strain model and frozen-phonon model) for calculations will lead to different results of d₀.