| 引用本文： |
-
袁秋林,王广涛.半哈斯勒化合物 XYZ(X=Li, Na, K; Y=Ag, Au;Z=S, Se, Te) 拓扑性质的第一性原理研究[J].低温物理学报,2023,(1):30-37. [点击复制]
- YUAN Qiulin,WANG Guangtao.Topological Properties of Half Heusler Compounds XYZ (X=Li, Na, K; Y=Ag, Au; Z=S, Se, Te) : Frist Principles Study[J].LOW TEMPERATURE PHYSICAL LETTERS,2023,(1):30-37. [点击复制]
|
|
| |
|
|
| 本文已被：浏览 195次 下载 1416次 |
码上扫一扫！ |
| 半哈斯勒化合物 XYZ(X=Li, Na, K; Y=Ag, Au;Z=S, Se, Te) 拓扑性质的第一性原理研究 |
|
袁秋林1,2, 王广涛1
|
|
|
| (1.河南师范大学物理学院, 新乡 453007;2.河南师范大学电子与电气工程学院, 新乡 453007) |
|
| 摘要: |
| 利用密度泛函理论和k · p 模型方法对半哈斯勒化合物 XYZ(X=Li, Na, K; Y= Ag, Au; Z=S, Se, Te) 进行了研究. 半哈斯勒化合物 XYZ 可以看作是由 Xn + 离子填充到闪锌矿 YZn - 晶格组成. 它们的s 态电子形成双重简并Γ6(2) 能带,p-d 杂化态形成双重简并Γ7(2) 能带和四重简并Γ8(4) 能带. 当s 型的Γ6(2) 能带高于Γ7(2) 和Γ8(4)能带时, 化合物为普通绝缘体. 然而, 当s 型Γ6(2) 能带低于Γ7(2) 和Γ8(4) 能带时, 化合物是拓扑非平庸绝缘体(如NaAuS) 或半金属(如 NaAuTe) , 这还要取决于负或正的自旋轨道耦合(SOC) 效应. 本文以 NaAuS/NaAuTe 两种材料为例, 揭示了这种有效的SOC 可以通过S-3p/Te-5p 和 Au-5d 态之间的p-d 杂化来调节, 从而为我们设计拓扑材料提供了思路和方法. |
| 关键词: 半哈斯勒化合物, 拓扑性质, 自旋轨道耦合, 轨道杂化 |
| DOI： |
|
| 基金项目: |
|
| Topological Properties of Half Heusler Compounds XYZ (X=Li, Na, K; Y=Ag, Au; Z=S, Se, Te) : Frist Principles Study |
|
YUAN Qiulin1,2, WANG Guangtao1
|
| (1.College of Physics , Henan Normal University , Xinxiang 453007;2.College of Electronic and Electrical Engineering , Henan Normal University , Xinxiang 453007) |
| Abstract: |
| The topological properties of Half Heusler compounds XYZ with X=Li, Na, K; Y=Ag, Au; Z=S, Se, Te were investigated by density functional theory and k · p model Hamiltonian. The XYZ half Heusler compounds can be regarded as consisting of the Xn + ions stuffing into the ZincBlende YZn- sub-lattice. Theirs-state electrons form double degenerated Γ6(2) bands, while their p-d hybridized states form double degeneratedΓ7(2) and fourfold degenerated Γ8(4) bands. When the s-liked Γ6(2) bands lie above the Γ7(2) and Γ8(4) bands, the compounds are normal insulator. However, when the s-liked Γ6(2) bands lie below the Γ7(2)and Γ8(4)bands, the compounds are topological nontrivial insulator (NaAuS) or semimetal (NaAuTe) , depending on the negative or positive effective Spin-Orbit-Coupling (SOC) . We take NaAuS and NaAuTe as examples, such effective SOC can be tuned by the p-d hybridization between S-3p/Te-5p and Au-5d states. Therefore, we can design topological materials by these methods. |
| Key words: Half Heusler Topological properties Spin-Orbit-Coupling Orbital hybridization |
|
|
|
|
|