Prediction of positron-annihilation parameters for vacancy-type defects in ternary alloy semiconductors by data-scientific approach

14th International Workshop on Slow Positron Beam Techniques & Applications

Ishibashi, Shoji^1,2 ; Kino, Hiori^2 ; Uedono, Akira^3 ; Miyake, Takashi^1,2 ; Terakura, Kiyoyuki^2

Research Center for Computational Design of Advanced Functional Materials (CD-FMat), AIST, Ibaraki, Tsukuba

305-8568, Japan^1

Center for Materials Research by Information Integration (CMI2), NIMS, Ibaraki, Tsukuba

305-0047, Japan^2

Division of Applied Physics, University of Tsukuba, Ibaraki, Tsukuba

305-8573, Japan^3

关键词: Alloy semiconductors;    Computational costs;    Multiple linear regression models;    Positron annihilation parameters;    Structural parameter;    Ternary semiconductors;    Training sets;    Vacancy-type defects;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/791/1/012023/pdf
DOI  :  10.1088/1742-6596/791/1/012023

来源: IOP

【 摘 要 】

We calculated positron annihilation parameters for mono- and di-vacancies in ternary semiconductors Al0.5Ga0.5N and In0.5Ga0.5N. It has been found that the obtained annihilation parameters are well correlated with structural parameters. By constructing multiple linear regression models using selected (about 1/4 of the total) datasets as training sets in order to reduce computational cost, we could predict annihilation parameters for the rest.