{"title":"NaxCoO2的能带结构和热电性能","authors":"G.J. Zhao, K. Akai, M. Matsuura","doi":"10.1109/ICT.2006.331388","DOIUrl":null,"url":null,"abstract":"The electronic structure and thermoelectric properties of Nax CoO2 ware calculated by using a full-potential linearized augmented plane-wave (FLAPW) method with a generalized gradient approximation (GGA). The partial occupancy of Na ion was taken account by the virtual-crystal like approximation. The calculated density of states is good agreement with the XPS data. The thermoelectric power was calculated by using the results of the band structure calculation within the linearized Boltzmann equation. Energy dependence of a relaxation time was neglected. The calculated thermoelectric power of Na0.85CoO2 reproduced experimental results very well for the wide temperature range without any adjustable parameter","PeriodicalId":346555,"journal":{"name":"2006 25th International Conference on Thermoelectrics","volume":"52 1","pages":"0"},"PeriodicalIF":0.0000,"publicationDate":"2006-08-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Band structure and thermoelectric properties of NaxCoO2\",\"authors\":\"G.J. Zhao, K. Akai, M. Matsuura\",\"doi\":\"10.1109/ICT.2006.331388\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The electronic structure and thermoelectric properties of Nax CoO2 ware calculated by using a full-potential linearized augmented plane-wave (FLAPW) method with a generalized gradient approximation (GGA). The partial occupancy of Na ion was taken account by the virtual-crystal like approximation. The calculated density of states is good agreement with the XPS data. The thermoelectric power was calculated by using the results of the band structure calculation within the linearized Boltzmann equation. Energy dependence of a relaxation time was neglected. The calculated thermoelectric power of Na0.85CoO2 reproduced experimental results very well for the wide temperature range without any adjustable parameter\",\"PeriodicalId\":346555,\"journal\":{\"name\":\"2006 25th International Conference on Thermoelectrics\",\"volume\":\"52 1\",\"pages\":\"0\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2006-08-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"2006 25th International Conference on Thermoelectrics\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1109/ICT.2006.331388\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"2006 25th International Conference on Thermoelectrics","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1109/ICT.2006.331388","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Band structure and thermoelectric properties of NaxCoO2
The electronic structure and thermoelectric properties of Nax CoO2 ware calculated by using a full-potential linearized augmented plane-wave (FLAPW) method with a generalized gradient approximation (GGA). The partial occupancy of Na ion was taken account by the virtual-crystal like approximation. The calculated density of states is good agreement with the XPS data. The thermoelectric power was calculated by using the results of the band structure calculation within the linearized Boltzmann equation. Energy dependence of a relaxation time was neglected. The calculated thermoelectric power of Na0.85CoO2 reproduced experimental results very well for the wide temperature range without any adjustable parameter
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