{"title":"Empirical models for predicting cubic/pseudocubic lattice parameters of perovskites","authors":"Bryan Wright, Rick Ubic","doi":"10.1016/j.materresbull.2025.113318","DOIUrl":null,"url":null,"abstract":"<div><div>Predictive tools are uniquely suited to research in perovskite materials due to the host of suitable compositions and the predictable structural/behavioral trends that ultimately define whether a composition will exhibit specific functional properties. The works of several authors involving the prediction of lattice constants of perovskite materials using ionic-radius data are analyzed and compared here. By examining the methods used, these works and the results they produced are compared to each other and scrutinized. A slightly revised equation is proposed here which produces lower mean absolute relative errors than any previous model when used with reliable structural data, making it currently the most accurate correlative model.</div></div>","PeriodicalId":18265,"journal":{"name":"Materials Research Bulletin","volume":"185 ","pages":"Article 113318"},"PeriodicalIF":5.7000,"publicationDate":"2025-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Materials Research Bulletin","FirstCategoryId":"88","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0025540825000261","RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2025/1/14 0:00:00","PubModel":"Epub","JCR":"Q2","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Predictive tools are uniquely suited to research in perovskite materials due to the host of suitable compositions and the predictable structural/behavioral trends that ultimately define whether a composition will exhibit specific functional properties. The works of several authors involving the prediction of lattice constants of perovskite materials using ionic-radius data are analyzed and compared here. By examining the methods used, these works and the results they produced are compared to each other and scrutinized. A slightly revised equation is proposed here which produces lower mean absolute relative errors than any previous model when used with reliable structural data, making it currently the most accurate correlative model.
期刊介绍：
Materials Research Bulletin is an international journal reporting high-impact research on processing-structure-property relationships in functional materials and nanomaterials with interesting electronic, magnetic, optical, thermal, mechanical or catalytic properties. Papers purely on thermodynamics or theoretical calculations (e.g., density functional theory) do not fall within the scope of the journal unless they also demonstrate a clear link to physical properties. Topics covered include functional materials (e.g., dielectrics, pyroelectrics, piezoelectrics, ferroelectrics, relaxors, thermoelectrics, etc.); electrochemistry and solid-state ionics (e.g., photovoltaics, batteries, sensors, and fuel cells); nanomaterials, graphene, and nanocomposites; luminescence and photocatalysis; crystal-structure and defect-structure analysis; novel electronics; non-crystalline solids; flexible electronics; protein-material interactions; and polymeric ion-exchange membranes.
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