【摘 要】
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Topological insulators(TIs)are a new state of matter in which surface state embedded in the bulk energy gap is protected by time-reversal symmetry,so TIs ha
【机 构】
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Institute of Atomic and Molecular Physics,Sichuan University,Chengdu 610065,China
【出 处】
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第五届全国计算原子与分子物理学术会议
论文部分内容阅读
Topological insulators(TIs)are a new state of matter in which surface state embedded in the bulk energy gap is protected by time-reversal symmetry,so TIs have attracted giant attention in condensed-matter physics and the future spintronics or quantum computers.In present work,we show the results of elastic property and electron structure for Bi2Se3,Bi2Te3 and Sb2Te3 within the calculations of density functional theory(DFT).The results spotlight a good agreement between our calculated lattice and elastic constants and experimental data.Band structure shows that the energy gaps for Bi2Se3,Bi2Te3 and Sb2Te3 are 0.3064 eV,0.1607 eV,0.1439 eV,perspectively,which are agreement with experimental results and demonstrate semiconductor in their bulk electron structure.Bi2Se3 is a more useful material than Bi2Te3 and Sb2Te3 result from it has the biggest band gap which is larger than the energy scale of room temperature.In addition,energy gap of Bi2Se3(0.3064 eV,0.1894 eV)and Sb2Te3(0.1439 eV,0.0516 eV)change slightly with and without SOC but change obviously for Bi2Te3(0.3944 eV,0.1607 eV)because of its largest mass(800.80 g/mol)among them.Thus,one can expect to enlarge energy gap with doping heavy elements in compounds for applications.
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