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Ab initio-based band engineering and rational design of thermoelectric materials
Yang, Jiong1; Shi, Xun2; Zhang, Wenqing2; Chen, Lidong2; Yang, Jihui1
2017
Source PublicationMaterials, Preparation, and Characterization in Thermoelectrics
Pages9-1-9-24
AbstractIn this book chapter, we summarize some of our recent work by using density functional ab initio method to understand the TE transport mechanism and help the design of novel TE materials. Since its publication in the 1960s,1,2 ab initio method based on density functional theory (DFT) has become a powerful tool to study the electronic structures of materials, especially for their ground states. Numerous papers and textbooks can be referred to obtain basic knowledge of DFT, which will be shortly overviewed in the next section. DFT offers the possibility to explore the materials in variable aspects. Since total energies can be calculated very accurately within DFT, the structural properties, such as lattice parameters, internal coordinates, atomic conœgurations, and compositions can be predicted. is is important for material design since precise structural information is the basis of understanding other microscopic and macroscopic properties. Based on a reliable crystal structure, electronic structure is also able to be calculated for understanding much functionality of materials. Although the DFT nowadays has some di2culties in dealing with some systems with strongly correlated electrons, band structures, in most cases, are accurate enough to give rational interpretation and prediction of physical properties. In TE, the electrical transport properties of materials can be directly determined by their band structures, including Seebeck coe2cients, electrical conductivities, and electronic thermal conductivities, with a few reasonable physical approximations introduced. Because electrical transport properties of a material strongly correlate with its electronic structures, such calculations can also provide useful information about optimization and design of TE materials. © 2012 by Taylor & Francis Group, LLC.
DOI10.1201/b11891
EI Accession Number20184906189074
EI KeywordsStructural design
EI Classification Number408 Structural Design - 408.1 Structural Design, General - 641.1 Thermodynamics - 701.1 Electricity: Basic Concepts and Phenomena - 921 Mathematics - 922.1 Probability Theory - 933 Solid State Physics - 933.1.1 Crystal Lattice - 951 Materials Science
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Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/25717
Collection中国科学院上海硅酸盐研究所
Affiliation1.Electrochemical Energy Research Lab, General Motors R and D Center, Warren; MI, United States;
2.State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai, China
Recommended Citation
GB/T 7714
Yang, Jiong,Shi, Xun,Zhang, Wenqing,et al. Ab initio-based band engineering and rational design of thermoelectric materials[J]. Materials, Preparation, and Characterization in Thermoelectrics,2017:9-1-9-24.
APA Yang, Jiong,Shi, Xun,Zhang, Wenqing,Chen, Lidong,&Yang, Jihui.(2017).Ab initio-based band engineering and rational design of thermoelectric materials.Materials, Preparation, and Characterization in Thermoelectrics,9-1-9-24.
MLA Yang, Jiong,et al."Ab initio-based band engineering and rational design of thermoelectric materials".Materials, Preparation, and Characterization in Thermoelectrics (2017):9-1-9-24.
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