Electronic distribution and elastic properties of zinc-blende AlN and GaN

2019 International Conference on Advanced Electronic Materials, Computers and Materials Engineering

无线电电子学;计算机科学;材料科学

Wang, Huanyou^1 ; Jin, Gui^1^2 ; Tan, Qiaolai^1^3

Academy of Electronic Information and Electrical Engineering, Xiangnan University, Chenzhou

423000, China^1

School of Information and Optoelectronics Science and Technology, South China Normal University, Guangzhou

510631, China^2

Institute of Physics and Information Science, Hunan Normal University, Changsha

410081, China^3

关键词: Charge density distributions;    Density functional perturbation theory;    Elastic properties;    Elastic tensors;    Electronic distribution;    Internal strains;    Linear charges;    Zinc-blende AlN;   

Others  :  https://iopscience.iop.org/article/10.1088/1757-899X/563/2/022009/pdf
DOI  :  10.1088/1757-899X/563/2/022009

来源: IOP

【 摘 要 】

The density-functional theory (DFT) and density-functional perturbation theory (DFPT) are employed to study the electronic distributions and elastic properties of zinc-blende AlN and GaN. The linear charge density distributions along the [111] direction and charge density distribution of (001) planes for zinc-blende AlN and GaN are calculated. The total state of density and partial state of density of AlN and GaN are also calculated. Based on the optimized lattice parameters, the elastic constants and the internal strain parameters of zinc-blende AlN and GaN are calculated. The elastic tensors and compliance tensors are used to calculate Young's modulus of (101) planes.