First-principle studies of the electronic band structure and the phonon dispersion properties of wurtzite BN

2nd International Conference on Mathematical Modeling in Physical Sciences 2013

物理学;数学

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

Department of Physics, School of Physical Science and Technology, Inner Mongolia University, Hohhot, 010021, China^1

关键词: Computational results;    Dispersive curves;    Electronic band structure;    Exchange-correlation potential;    First principle calculations;    First-principle study;    Generalized gradient approximations;    Phonon dispersions;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/490/1/012171/pdf
DOI  :  10.1088/1742-6596/490/1/012171

来源: IOP

【 摘 要 】

The electronic band structure and phonon dispersion of wurtzite BN are studied by the first principle calculations. The local density approximation (LDA) and the generalized gradient approximation (GGA) exchange-correlation potentials are applied in the calculations and compared. The computational results for the band structure and density of states with indirect band gaps as well as the phonon dispersive curves and density of states are obtained. The corresponding dielectric and thermodynamic properties are discussed. The conclusions are consistent with other theoretical results and experimental data.