On the computer simulations of electron states of ionic nanosystems with extended defects

3rd International Conference on Mathematical Modeling in Physical Sciences

物理学;数学

Timoshenko, Yury K.^1

Voronezh State University, Universitetskaya pl. 1, Voronezh

394006, Russia^1

关键词: Calculation scheme;    Charged defects;    Extended defect;    Ionic compounds;    Semi-empirical;    Tight-binding approximations;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/574/1/012051/pdf
DOI  :  10.1088/1742-6596/574/1/012051

来源: IOP

【 摘 要 】

The electron states of nanosystems of ionic compounds AgCl and KCl with extended defects (charged defects, edge dislocations) were under consideration. The semiempirical tight-binding approximation and different calculation methods were used. The obtained results and efficiency of calculation schemes are discussed. This work is an improvement of our early investigations.