Vibrational and dielectric properties of AlN:a first- principles study
作者： Xian Zhang , Wen-Hua Gui , Qingfeng Zeng , Qichao Chen
DOI: 10.1016/J.CERAMINT.2016.09.028
关键词: Local-density approximation 、 Phonon 、 Materials science 、 Refractive index 、 Spectral line 、 Condensed matter physics 、 Perturbation theory (quantum mechanics) 、 Brillouin zone 、 Nitride 、 Dielectric
摘要: Abstract The vibrational and dielectric properties of zinc-blende aluminum nitride (B3-AlN) were investigated within the framework density functional perturbation theory. phonon frequencies at Brillouin zone center, static constant, electronic constant reported. results our studies analyzed discussed with respect to available experimental theoretical data. We found that generalized gradient approximation potential resulted in more accurate than those obtained using local potential. contributions tensor due purely screening infrared-active modes analyzed. phonon, dielectric, refractive index, extinction coefficient infrared reflectance spectra B3-AlN reported, their values suggest has good transmission spectral range above 1000 cm −1 below 400 cm .
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