摘要： 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.

Abstract: 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.

中图分类号:  (Phonon states and bands, normal modes, and phonon dispersion)

• 63.20.D-

71.20.Nr (Semiconductor compounds) 71.15.Ap (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)) 71.20.Mq (Elemental semiconductors)