First-principle studies of phonons and thermal properties of AlN in wurtzite structure

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Fu, J.Q.^1 ; Song, T.L.^1 ; Liang, X.X.^1 ; Zhao, G.J.^1

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot

010021, China^1

关键词: Calculated values;    Density of state;    Direct-gap semiconductor;    First-principle study;    Generalized gradient approximations;    Phonon dispersions;    Wurtzite aluminum nitride;    Wurtzite structure;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012046/pdf
DOI  :  10.1088/1742-6596/574/1/012046

来源: IOP

【 摘 要 】

We calculate the band structure, density of states, phonon dispersions and thermodynamic properties of wurtzite Aluminum nitride (AlN) using the local density approximation (LDA) and the generalized gradient approximation (GGA). The results show that wurtzite AlN is a direct gap semiconductor. The phonon, dielectric, and thermodynamic properties are discussed in detail. The calculated values are in agreement with available experimental data.