{"title":"SrZrO3和SrZrO3立方钙钛矿结构、电子和弹性性质的第一性原理计算。","authors":"M. Brik, N. Avram, C. Avram","doi":"10.56082/annalsarsciphyschem.2021.1.7","DOIUrl":null,"url":null,"abstract":"The structural, electronic, elastic and thermodynamic properties of two cubic perovskites – SrGeO3 and SrZrO3 – were calculated using the first-principles methods for the pressure range from 0 to 25 GPa. Comparison of the calculated results with other literature data (whether available) yielded good agreement. Dependencies of all calculated properties – such as lattice constants, relative change of the unit cell volume, elastic constants and Debye temperature – on pressure were obtained, which enables reliable estimations of all these parameters for any value of hydrostatic pressure in the studied range.","PeriodicalId":32445,"journal":{"name":"Annals Series on History and Archaeology Academy of Romanian Scientists","volume":"48 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2021-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"2","resultStr":"{\"title\":\"FIRST-PRINCIPLES CALCULATIONS OF THE STRUCTURAL, ELECTRONIC AND ELASTIC PROPERTIES OF SrGeO3 AND SrZrO3 CUBIC PEROVSKITES.\",\"authors\":\"M. Brik, N. Avram, C. Avram\",\"doi\":\"10.56082/annalsarsciphyschem.2021.1.7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The structural, electronic, elastic and thermodynamic properties of two cubic perovskites – SrGeO3 and SrZrO3 – were calculated using the first-principles methods for the pressure range from 0 to 25 GPa. Comparison of the calculated results with other literature data (whether available) yielded good agreement. Dependencies of all calculated properties – such as lattice constants, relative change of the unit cell volume, elastic constants and Debye temperature – on pressure were obtained, which enables reliable estimations of all these parameters for any value of hydrostatic pressure in the studied range.\",\"PeriodicalId\":32445,\"journal\":{\"name\":\"Annals Series on History and Archaeology Academy of Romanian Scientists\",\"volume\":\"48 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-01-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Annals Series on History and Archaeology Academy of Romanian Scientists\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.56082/annalsarsciphyschem.2021.1.7\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Annals Series on History and Archaeology Academy of Romanian Scientists","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.56082/annalsarsciphyschem.2021.1.7","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
FIRST-PRINCIPLES CALCULATIONS OF THE STRUCTURAL, ELECTRONIC AND ELASTIC PROPERTIES OF SrGeO3 AND SrZrO3 CUBIC PEROVSKITES.
The structural, electronic, elastic and thermodynamic properties of two cubic perovskites – SrGeO3 and SrZrO3 – were calculated using the first-principles methods for the pressure range from 0 to 25 GPa. Comparison of the calculated results with other literature data (whether available) yielded good agreement. Dependencies of all calculated properties – such as lattice constants, relative change of the unit cell volume, elastic constants and Debye temperature – on pressure were obtained, which enables reliable estimations of all these parameters for any value of hydrostatic pressure in the studied range.
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