Abstract

Crystallographic Defects in a Topological Semimetal Can Result in Charge Doping and Scattering Centers Which May Mask the Exotic Spectroscopic and Transport Properties, respectively. Here, We Investigate the Possible Crystallographic Defects Including Vacancy and Antisite in Weyl Semimetal LaAlGe using Hybrid-Density-Functional Theory Calculations. We Show that a Considerable Concentration of Al- and Ge-Related Defects Naturally Form during Growth Due to their Low Formation Enthalpy. Specifically, Al Can Be Easily Replaced by Ge in the I41md Phase of LaAlGe, Forming the Ge-On-Al Antisite, GeAl. the Counterpart, Al-On-Ge (AlGe), is Also Probable. the Most Abundant Defect GeAl is Donorlike, Effectively Electron Doping, and These Defects Are Therefore Not Only Scattering Centers in the Electronic Transport Process But May Also Induce the Substantial Vertical Shift of the Chemical Potential. the Results Imply that the Naturally Occurring Defects Hinder Both Spectroscopic and Transport Features Arising from the Weyl Physics in LaAlGe. Our Work Can Be Applied to the RAlGe Family (R=rare Earth) and Help Improve the Quality of Single-Crystal Magnetic Weyl Semimetal.

Department(s)

Physics

Comments

Inha University, Grant INHA-68917

International Standard Serial Number (ISSN)

2475-9953

Document Type

Article - Journal

Document Version

Final Version

File Type

text

Language(s)

English

Rights

© 2024 American Physical Society, All rights reserved.

Publication Date

01 May 2024

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