Co2YZ (Y= Cr, Nb, Ta, V and Z= Al, Ga) Heusler alloys under the effect of pressure and strain

Tabassam S 1 , Reshak AH 2 , Murtaza G 3 , Muhammad S 1 , Laref A 4 , Yousaf M 5 Show all authors , Al Bakri AM 6 , Bila J 7

Affiliations 

  • 1 Materials Modeling Lab, Department of Physics, Hazara University, Mansehra, P. O. Box 21120, Pakistan
  • 2 Physics Department, College of Science, University of Basrah, Basrah, Iraq; Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, Prague, 6 166 07, Czech Republic; Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia. Electronic address: maalidph@yahoo.co.uk
  • 3 Materials Modeling Lab, Department of Physics, Islamia College Peshawar, P.O. Box 25120, Pakistan; Department of Mathematics & Natural Sciences, Prince Mohammad Bin Fahd University, P. O. Box 1664, Alkhobar, 31952, Saudi Arabia
  • 4 Department of Physics, College of Science, Imam Abdulrahman Bin Faisal University, P.O. Box 1982, 31441, City Dammam, Saudi Arabia
  • 5 Department of Physics, University of Education, Lahore, Pakistan
  • 6 Center of Excellence Geopolymer and Green Technology, School of Material Engineering, University Malaysia Perlis, 01007, Kangar, Perlis, Malaysia
  • 7 Department of Instrumentation and Control Engineering, Faculty of Mechanical Engineering, CTU in Prague, Technicka 4, Prague, 6 166 07, Czech Republic
J Mol Graph Model, 2021 05;104:107841.
PMID: 33529935 DOI: 10.1016/j.jmgm.2021.107841

Abstract

Full Heuslers alloys are a fascinating class of materials leading to many technological applications. These have been studied widely under ambient conditions. However, less attention been paid to study them under the effect of compression and strain. Here in this work Co2YZ (Y= Cr, Nb, Ta, V and Z = Al, Ga) Heusler alloys have been studied comprehensively under pressure variations. Calculated lattice constants are in reasonable agreement with the available data. It is determined that lattice constant deceases with the increase in tensile stress and increases by increasing pressure in reverse direction. Band profiles reveals the half metallic nature of the studied compounds. The bond length decreases while band gap increases in compressive strain. The compounds are found to be reflective in visible region, as characteristics of the metals. The magnetic moments reveal the half-mettalic ferromagnetic nature of the compounds.

* Title and MeSH Headings from MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

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