{"title":"硅中点缺陷扩散和相互作用的建模:紧密结合分子动力学方法","authors":"L. Colombo, A. Bongiorno","doi":"10.1002/bbpc.199700027","DOIUrl":null,"url":null,"abstract":"<p>In this work we discuss the application of tight-binding molecular dynamics to the study of migration of intrinsic point defects in c-Si. In particular, we investigate self-diffusion and formation of vacancy clusters. Furthermore, by means of Hartree-Fock calculations, we present a quantitative picture for the chemical bond in silicon when point defects are present.</p>","PeriodicalId":100156,"journal":{"name":"Berichte der Bunsengesellschaft für physikalische Chemie","volume":"101 9","pages":"1211-1214"},"PeriodicalIF":0.0000,"publicationDate":"2014-03-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1002/bbpc.199700027","citationCount":"0","resultStr":"{\"title\":\"Modelling Point Defects Diffusion and Interaction in Silicon: The Tight-Binding Molecular Dynamics Approach\",\"authors\":\"L. Colombo, A. Bongiorno\",\"doi\":\"10.1002/bbpc.199700027\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>In this work we discuss the application of tight-binding molecular dynamics to the study of migration of intrinsic point defects in c-Si. In particular, we investigate self-diffusion and formation of vacancy clusters. Furthermore, by means of Hartree-Fock calculations, we present a quantitative picture for the chemical bond in silicon when point defects are present.</p>\",\"PeriodicalId\":100156,\"journal\":{\"name\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"volume\":\"101 9\",\"pages\":\"1211-1214\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-03-18\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1002/bbpc.199700027\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Berichte der Bunsengesellschaft für physikalische Chemie\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700027\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Berichte der Bunsengesellschaft für physikalische Chemie","FirstCategoryId":"1085","ListUrlMain":"https://onlinelibrary.wiley.com/doi/10.1002/bbpc.199700027","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Modelling Point Defects Diffusion and Interaction in Silicon: The Tight-Binding Molecular Dynamics Approach
In this work we discuss the application of tight-binding molecular dynamics to the study of migration of intrinsic point defects in c-Si. In particular, we investigate self-diffusion and formation of vacancy clusters. Furthermore, by means of Hartree-Fock calculations, we present a quantitative picture for the chemical bond in silicon when point defects are present.
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