主成分分析在双卤化物钙钛矿A2BX6预测中的应用

IF 1 Q4 MATHEMATICS, INTERDISCIPLINARY APPLICATIONS

Journal of Multiscale Modelling Pub Date : 2021-06-07 DOI:10.1142/S1756973721500049

Mohamed Boubchir, R. Boubchir, H. Aourag

{"title":"主成分分析在双卤化物钙钛矿A2BX6预测中的应用","authors":"Mohamed Boubchir, R. Boubchir, H. Aourag","doi":"10.1142/S1756973721500049","DOIUrl":null,"url":null,"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.","PeriodicalId":43242,"journal":{"name":"Journal of Multiscale Modelling","volume":null,"pages":null},"PeriodicalIF":1.0000,"publicationDate":"2021-06-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"1","resultStr":"{\"title\":\"The Use of Principal Component Analysis for the Prediction of Double Halide Perovskites A2BX6\",\"authors\":\"Mohamed Boubchir, R. Boubchir, H. Aourag\",\"doi\":\"10.1142/S1756973721500049\",\"DOIUrl\":null,\"url\":null,\"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.\",\"PeriodicalId\":43242,\"journal\":{\"name\":\"Journal of Multiscale Modelling\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.0000,\"publicationDate\":\"2021-06-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"1\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Multiscale Modelling\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1142/S1756973721500049\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"MATHEMATICS, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Multiscale Modelling","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1142/S1756973721500049","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATHEMATICS, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}

引用次数: 1

摘要

本文对双卤化物钙钛矿的成形性进行了全面系统的预测研究。除了容差因子外，还开发了几种形成和晶格畸变的互补准则，并与基于主成分分析(PCA)和偏最小二乘(PLS)方法的全多元技术进行了比较。建立了双卤化物钙钛矿不同离子半径与电负性和晶格常数关系的经验方程。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

查看原文本刊更多论文

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

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.

求助全文

通过发布文献求助，成功后即可免费获取论文全文。去求助

来源期刊

Journal of Multiscale Modelling MATHEMATICS, INTERDISCIPLINARY APPLICATIONS-

CiteScore

2.70

自引率

0.00%

发文量