About the energy levels of GaAs

25th IUPAP Conference on Computational Physics

物理学;计算机科学

Iskakova, Kulpash^1 ; Akhmaltdinov, Rif^2 ; Amanova, Aisara^3

Physics and Mathematics Department, Kaz NPU by Abay, Dostyk str 13, RK, Almaty, 050010, Kazakhstan^1

Department of Automation and Computer Engineering, KOU, Kazakhstan^2

KazNU by Al-Farabi, RK, Kazakhstan^3

关键词: Atomic system;    Central atom;    Compound semiconductors;    Coordination sphere;    Initial structures;    Semiconductor compounds;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/510/1/012038/pdf
DOI  :  10.1088/1742-6596/510/1/012038

学科分类：计算机科学（综合）

来源: IOP

【 摘 要 】

Computer simulation of the properties of the crystal lattice gives to use up to 1010÷1012atoms. Using the described technique can be obtained from any of these atomic systems, as well as changes in the radii of coordination spheres at various distances. Simultaneously, you can get a number of nearby neighbors, the location of atoms on the coordination sphere. The initial structure is taken compound GaAs. The resulting model is given for different distances from the central atom. There are the distances from one to six. The result is an uneven growth of the number of atoms grouped along the radius of coverage. For the other elements of the possibility of uniform methods increase the number of atoms, such as Ga. We can develop an algorithm for constructing the structure of compound semiconductor-type A3B5based on this principle. For example, to the type of A3B5of semiconductor compounds it is used compound GaAs.