The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A2BX6-Reference-Cited by-同舟云学术

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

Published:2021-06 Issue:02 Volume:12 Page:2150004
ISSN:1756-9737
Container-title:Journal of Multiscale Modelling
language:en
Short-container-title:J. Multiscale Modelling

Author:

Boubchir Mohamed¹²^ORCID,Boubchir Rachid³,Aourag Hafid⁴^ORCID

Affiliation:

1. University Djilali Liabes of Sidi Bel Abbes, Algeria

2. Laboratoire de Modélisation et de Simulation en Sciences des Matériaux, University Djilali Liabes of Sidi Bel Abbes, Sidi Bel Abbes, Algeria

3. Division Technologie Emergentes des Semiconducteurs pour l’Energetique, CRTSE, Algiers, Algeria

4. LEPM, University of Tlemcen, Algeria

Abstract

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.

Publisher

World Scientific Pub Co Pte Lt

Subject

Computer Science Applications,Modeling and Simulation

Link

https://www.worldscientific.com/doi/pdf/10.1142/S1756973721500049

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