The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A2BX6

Autor:	Mohamed Boubchir, H. Aourag, Rachid Boubchir
Rok vydání:	2021
Předmět:	Materials science Modeling and Simulation Principal component analysis Formability Halide Thermodynamics 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology 0210 nano-technology 01 natural sciences 0104 chemical sciences Computer Science Applications
Zdroj:	Journal of Multiscale Modelling. 12
ISSN:	1756-9745 1756-9737
DOI:	10.1142/s1756973721500049
Popis:	In this paper, we report a comprehensive and systematic study for predicting the formability of double halide perovskites. Besides the tolerance factor, several complementary criteria for the formation and lattice distortion have been developed and compared with a throughout multivariate technique based on the principal component analysis (PCA) and the partial least square (PLS) methods. Some empirical equations expressing the relationships between the different ionic radii and the electronegativities and the lattice constants of double halide perovskites have been found.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::1fd5e51add62f96090cc2a34b275fc75 https://doi.org/10.1142/s1756973721500049 Zobrazit plný text záznamu