论文标题

一半赫斯勒tbptbi化合物的可调相变

Tunable phase transitions in half-Heusler TbPtBi compound

论文作者

Patel, Pratik D., Sharma, Akariti, Devanarayanan, Bharathiganesh, Dutta, Paramita, Singh, Navinder

论文摘要

我们报告了使用密度功能理论(DFT)中半身tbptbi化合物中的各种相变。具体而言,包含自旋轨道耦合(SOC)会导致带反转,从而导致从金属到拓扑半金属相的过渡。但是,在存在SOC的情况下,当材料受到压缩应变($ \ lt -7 \%$)时,从拓扑半学到微不足道的半学发生了相变。随后,在进一步增加的压缩应变($ \ ge -7 \%$)下,我们发现了在$γ$点处的直接带隙的开口,将系统从琐碎的半导体到半导体状态驱动到半导体状态,随波段的顺序变化。在没有SOC的情况下,仅注意到从金属到半导体阶段的过渡。在拉伸应变下,TBPTBI化合物保持其相位,如未经培训的条件,但在不存在和存在SOC的情况下,在费米水平的孔口袋中增加了孔口袋。这些可调的相变(尤其是作为应变的一部分)使该化合物非常有前途,可用于在各种量子设备(例如高度敏感的应变测量测量值)中的应用。

We report various phase transitions in half-Heusler TbPtBi compound using Density Functional Theory (DFT). Specifically, inclusion of spin-orbit coupling (SOC) leads to band inversion resulting in transition from the metallic to the topological semimetallic phase. However, in presence of SOC, there is a phase transition from the topological semimetal to the trivial semimetal when the material is subjected to compressive strain ($\lt -7\%$). Subsequently, under further increase of compressive strain ($\ge -7\%$), we find an opening of a direct band gap at the $Γ$ point, driving the system from the trivial semimetallic to the semiconducting state with changes in the sequence of bands. In the absence of SOC, only transition from the metallic to the semiconducting phase is noticed. Under tensile strain, the TbPtBi compound maintains its phase as in the unstrained condition but with an increase in the hole pocket at the Fermi level, both in the absence and presence of SOC. These tunable phase transitions (especially as a fraction of strain) make this compound very promising for application in various quantum devices such as highly sensitive strain gauges.

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