应变对SrBaSn半赫斯勒合金电子结构和声子稳定性的影响。

Effect of Strain on the Electronic Structure and Phonon Stability of SrBaSn Half Heusler Alloy.

作者信息

Khandy Shakeel Ahmad, Islam Ishtihadah, Kaur Kulwinder, Ali Atif Mossad, Abd El-Rehim Alaa F

机构信息

ZJU-Hangzhou Global Scientific and Technological Innovation Center, School of Micro-Nano Electronics, Zhejiang University, Hangzhou 311200, China.

Department of Physics, Jamia Millia Islamia New Delhi, New Delhi 110025, India.

出版信息

Molecules. 2022 Jun 12;27(12):3785. doi: 10.3390/molecules27123785.

DOI:10.3390/molecules27123785

PMID:35744911

原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC9230887/

Abstract

This paper presents the strain effects on the structural, electronic and phonon properties of a newly proposed SrBaSn half Heusler compound. Since it is stable considering chemical thermodynamics, we tested its strength against uniform strain w.r.t phonon spectrum and it produces a direct bandgap of 0.7 eV. The direct bandgap reduces to 0.19 eV at -12% strain beyond which the structure is unstable. However, an indirect gap of 0.63 eV to 0.39 eV is observed in the range of +5% to +8% strain and afterwards the strain application destabilizes the structure. From elastic parameters, the ductile nature of this material is observed.

摘要

本文介绍了应变对新提出的SrBaSn半赫斯勒化合物的结构、电子和声子性质的影响。由于从化学热力学角度考虑它是稳定的，我们针对声子谱测试了其抵抗均匀应变的强度，它产生了0.7 eV的直接带隙。在-12%应变时，直接带隙减小到0.19 eV，超过此应变结构变得不稳定。然而，在+5%至+8%应变范围内观察到间接带隙从0.63 eV变为0.39 eV，之后施加应变会使结构不稳定。从弹性参数来看，该材料具有延展性。