Influence of tetragonal distortion on the topological electronic structure of the half-Heusler compound LaPtBi from first principles
Influence of tetragonal distortion on the topological electronic structure of the half-Heusler compound LaPtBi from first principles
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DOI：
10.1063/1.3625946
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发表时间：
2011-07
影响因子：
4
通讯作者：
Xiaoming Zhang;Wenhong Wang;Enke Liu;Guodong Liu;Zhongyuan Liu;Guangheng Wu
中科院分区：
文献类型：
--
作者：
Xiaoming Zhang;Wenhong Wang;Enke Liu;Guodong Liu;Zhongyuan Liu;Guangheng Wu
在密度泛函理论框架下，采用全势线性化的缀加平面和局域自旋密度近似方法，研究了C1b结构中四方形变的半Heusler化合物LaPtBi的电子结构。计算结果表明，无论是面内压缩应变还是拉伸应变，都可以调节能带结构和费米能级。在晶胞松弛体积的假设下，在LaPtBi体中施加压缩应变可以产生0.3 eV的大带隙。我们的结果对利用应变工程实现半-Heusler化合物中的拓扑绝缘体具有一定的指导意义。
The electronic structures of tetragonally distorted half-Heusler compound LaPtBi in the C1b structure are investigated in the framework of density functional theory using the full potential linearized augmented plane with local spin density approximation method. The calculation results show that both the band structures and the Fermi level can be tuned by using either compressive or tensile in-plane strain. A large bulk band gap of 0.3 eV can be induced through the application of a compressive in-pane strain in LaPtBi with the assumption of a relaxed volume of the unit cell. Our results could serve as a guidance to realize topological insulators in half-Heusler compounds by strain engineering.