Materials genome project: The application of principal component analysis to the formability of perovskites and inverse perovskites

被引：16

作者：

Boubchir, Mohamed ^{[1
,2
]}

Aourag, Hafid ^{[3
]}

机构：

[1] Univ Djilali Liabes Sidi Bel Abbes, Sidi Bel Abbes, Algeria

[2] Lab Modelisat & Simulat Sci Mat, Sidi Bel Abbes, Algeria

[3] Univ Tlemcen, LEPM, Tilimsen, Algeria

来源：

COMPUTATIONAL CONDENSED MATTER | 2020年 / 24卷

关键词：

Principal component analysis; Partial least square; Perovskite; Formability; FULL-POTENTIAL CALCULATION; EFFECTIVE IONIC-RADII; ELECTRONIC-PROPERTIES; MAGNETIC-PROPERTIES; AB-INITIO; ELASTIC PROPERTIES; OPTICAL-PROPERTIES; CUBIC PEROVSKITE; 1ST PRINCIPLES; PHYSICAL-PROPERTIES;

D O I：

10.1016/j.cocom.2020.e00495

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present a throughout multivariate technique in order to predict the formability of perovskites and inverse perovskites compounds, on the basis of the unified atomic-ionic radii of the different species. In this study we demonstrate the utility of the principal component analysis (PCA) and the partial least square methods (PLS) to examine the statistical impact of the perovskites and inverse perovskites intrinsic characteristics on their stability. (C) 2020 Elsevier B.V. All rights reserved.

引用

页数：24

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