Three-Dimensional Topological Insulators in I-III-VI2 and II-IV-V2 Chalcopyrite Semiconductors
Three-Dimensional Topological Insulators in I-III-VI2 and II-IV-V2 Chalcopyrite Semiconductors
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I-III-VI2 和 II-IV-V2 黄铜矿半导体中的三维拓扑绝缘体
DOI：
10.1103/physrevlett.106.016402
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发表时间：
2011-01-05
影响因子：
8.6
通讯作者：
Yao, Yugui
中科院分区：
文献类型：
--
作者：
Feng, Wanxiang;Xiao, Di;Yao, Yugui
利用密度泛函理论中的第一性原理计算，研究了组成为I-III-VI2和II-IV-V-2的三元黄铜矿的能带拓扑结构。通过利用其能带结构对二元3D-HgTe的绝热连续性，结合Z(2)拓扑不变量的直接评估，我们发现大量黄铜矿可以在其原生状态下实现拓扑绝缘相。在相同的黄铜矿家族中承载室温铁磁性的能力使它们成为新型自旋电子学器件的有吸引力的候选者。
Using first-principles calculations within density functional theory, we investigate the band topology of ternary chalcopyrites of composition I-III-VI2 and II-IV-V-2. By exploiting adiabatic continuity of their band structures to the binary 3D-HgTe, combined with direct evaluation of the Z(2) topological invariant, we show that a large number of chalcopyrites can realize the topological insulating phase in their native states. The ability to host room-temperature ferromagnetism in the same chalcopyrite family makes them appealing candidates for novel spintronics devices.