{"title":"金属铌与氧化铌对EELS的FEFF9效果比较","authors":"A. Arnold, R. Tao, R. Klie","doi":"10.5210/JUR.V5I1.7508","DOIUrl":null,"url":null,"abstract":"FEFF 9, using the full multiple scattering theory, is used in order to model electron energy-loss near-edge structure for Nb and the Nb oxides. This study explores the basic functions of FEFF 9 code, as well as some of its features including the concepts of convergence and the effect of core holes. It also goes on to show how the results of FEFF 9 compare with actual experimental EELS results. Although FEFF 9 is not as accurate as DFT calculations when used properly it can provide much faster results that are comparable to those obtained by DFT.","PeriodicalId":426348,"journal":{"name":"The Journal of Undergraduate Research at the University of Illinois at Chicago","volume":"26 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2012-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Comparison of FEFF9 results of metallic niobium and niobium oxides to EELS\",\"authors\":\"A. Arnold, R. Tao, R. Klie\",\"doi\":\"10.5210/JUR.V5I1.7508\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"FEFF 9, using the full multiple scattering theory, is used in order to model electron energy-loss near-edge structure for Nb and the Nb oxides. This study explores the basic functions of FEFF 9 code, as well as some of its features including the concepts of convergence and the effect of core holes. It also goes on to show how the results of FEFF 9 compare with actual experimental EELS results. Although FEFF 9 is not as accurate as DFT calculations when used properly it can provide much faster results that are comparable to those obtained by DFT.\",\"PeriodicalId\":426348,\"journal\":{\"name\":\"The Journal of Undergraduate Research at the University of Illinois at Chicago\",\"volume\":\"26 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2012-03-31\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"The Journal of Undergraduate Research at the University of Illinois at Chicago\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.5210/JUR.V5I1.7508\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Journal of Undergraduate Research at the University of Illinois at Chicago","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.5210/JUR.V5I1.7508","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Comparison of FEFF9 results of metallic niobium and niobium oxides to EELS
FEFF 9, using the full multiple scattering theory, is used in order to model electron energy-loss near-edge structure for Nb and the Nb oxides. This study explores the basic functions of FEFF 9 code, as well as some of its features including the concepts of convergence and the effect of core holes. It also goes on to show how the results of FEFF 9 compare with actual experimental EELS results. Although FEFF 9 is not as accurate as DFT calculations when used properly it can provide much faster results that are comparable to those obtained by DFT.
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