LiMgBi中的体积膨胀压力（VEP）驱动非平凡的拓扑相变。,Physical Chemistry Chemical Physics

当前位置： X-MOL 学术 › Phys. Chem. Chem. Phys. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

LiMgBi中的体积膨胀压力（VEP）驱动非平凡的拓扑相变。
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2020-02-13 , DOI: 10.1039/c9cp06155j
Raghottam M Sattigeri ₁ , Sharad Babu Pillai , Prafulla K Jha , Brahmananda Chakraborty

Affiliation

拓扑绝缘体（TI）沿表面态表现出强大的自旋锁定无耗费米子传输。在本研究中，我们使用第一性原理计算来研究由体积膨胀压力（VEP）驱动的半霍斯勒（HH）化合物LiMgBi的拓扑相变（TPT），这归因于存在固有空隙，热扰动和/或归因于称为腔核的现象。我们发现，LiMgBi（属于F4 [组合宏] 3m [216]空间组）的动态稳定的面心立方（FCC）结构经历了超过临界VEP（4.0％）的TPT。从0.0％到8.0％的VEP连续施加会导致从带状绝缘子到Dirac半金属性质的相变。定性地，根据电子能带结构（EBS）和投影局部态密度（LDOS）分析了布里克因区（BZ）中沿高对称点Γ的狄拉克锥的形成和能带反转。TPT的特征还在于沿着（0001）表面的[Doublestruck Z] 2不变量（（v0，v1ν2ν3）≡（1、0 0 0））定量表示HH LiMgBi是强TI。因此，我们提出HH LiMgBi（以其压电，热电和半导体应用而著称）作为强大的TI，在电子，自旋电子学和量子计算领域具有潜在的多功能用途。0 0 0）沿（0001）面定量表示HH LiMgBi是强TI。因此，我们提出HH LiMgBi（以其压电，热电和半导体应用而著称）作为强大的TI，在电子，自旋电子学和量子计算领域具有潜在的多功能用途。0 0 0）沿（0001）面定量表示HH LiMgBi是强TI。因此，我们提出HH LiMgBi（以其压电，热电和半导体应用而著称）作为强大的TI，在电子，自旋电子学和量子计算领域具有潜在的多功能用途。

"点击查看英文标题和摘要"

Volume expansive pressure (VEP) driven non-trivial topological phase transition in LiMgBi.

Topological Insulators (TI) exhibit robust spin-locked dissipationless Fermion transport along the surface states. In the current study, we use first-principles calculations to investigate a Topological Phase Transition (TPT) in a Half-Heusler (HH) compound LiMgBi driven by a Volume Expansive Pressure (VEP) which is attributed to the presence of, intrinsic voids, thermal perturbations and/or due to a phenomena known as cavity nuclei. We find that, the dynamically stable face-centred cubic (FCC) structure of LiMgBi (which belongs to the F4[combining macron]3m[216] space group), undergoes TPT beyond a critical VEP (at 4.0%). The continuous application of VEP from 0.0% to 8.0% results in a phase transition from a, band insulator to a Dirac semi-metal nature. Qualitatively, the Dirac cone formation and band inversion along the high symmetry point Γ in the Brillouin Zone (BZ) are analysed in terms of Electronic Band Structure (EBS) and Projected Local Density of States (LDOS). The TPT is further characterised by the [Doublestruck Z]2 invariant, (ν0, ν1ν2ν3) ≡ (1, 0 0 0) along the (0001) surface which indicates quantitatively that, HH LiMgBi is a strong TI. We hence propose, HH LiMgBi (known for its piezoelectric, thermo-electric and semi-conducting applications) as a strong TI with potential multi-purpose application in the field of electronics, spintronics and quantum computation.

更新日期：2020-02-26

点击分享查看原文

点击收藏

阅读更多本刊新发论文本刊介绍/投稿指南