{"title":"石墨烯和硅中电子-声子相互作用强度的第一性原理计算","authors":"W. Vandenberghe, M. Fischetti","doi":"10.1109/IWCE.2014.6865830","DOIUrl":null,"url":null,"abstract":"The calculation of electron-phonon interaction from first principles has recently become feasible using density-functional perturbation theory (Quantum Espresso) [1] and the small displacement method (GPAW) [2]. We determine the strength of the electron-phonon interaction using the Vienna Ab-Initio Simulation Program (VASP) [3] with the small displacement method using PHONOPY [4]. We illustrate our approach using graphene and calculate the interband deformation potentials for bulk Si relevant for Band-to-Band Tunneling (BTBT).","PeriodicalId":168149,"journal":{"name":"2014 International Workshop on Computational Electronics (IWCE)","volume":"95 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2014-06-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"Calculation of electron-phonon interaction strength from first principles in graphene and silicon\",\"authors\":\"W. Vandenberghe, M. Fischetti\",\"doi\":\"10.1109/IWCE.2014.6865830\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The calculation of electron-phonon interaction from first principles has recently become feasible using density-functional perturbation theory (Quantum Espresso) [1] and the small displacement method (GPAW) [2]. We determine the strength of the electron-phonon interaction using the Vienna Ab-Initio Simulation Program (VASP) [3] with the small displacement method using PHONOPY [4]. We illustrate our approach using graphene and calculate the interband deformation potentials for bulk Si relevant for Band-to-Band Tunneling (BTBT).\",\"PeriodicalId\":168149,\"journal\":{\"name\":\"2014 International Workshop on Computational Electronics (IWCE)\",\"volume\":\"95 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2014-06-03\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2014 International Workshop on Computational Electronics (IWCE)\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/IWCE.2014.6865830\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2014 International Workshop on Computational Electronics (IWCE)","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/IWCE.2014.6865830","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Calculation of electron-phonon interaction strength from first principles in graphene and silicon
The calculation of electron-phonon interaction from first principles has recently become feasible using density-functional perturbation theory (Quantum Espresso) [1] and the small displacement method (GPAW) [2]. We determine the strength of the electron-phonon interaction using the Vienna Ab-Initio Simulation Program (VASP) [3] with the small displacement method using PHONOPY [4]. We illustrate our approach using graphene and calculate the interband deformation potentials for bulk Si relevant for Band-to-Band Tunneling (BTBT).