Open AccessRole of electronegativity on the bulk modulus, magnetic moment and band gap of Co2MnAl based Heusler alloys
Author(s) -
Author-Shiv Om Kumar,
Vineeta Shukla,
S. K. Srivastava
Publication year - 2019
Publication title -
journal of science advanced materials and devices
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.898
H-Index - 23
eISSN - 2468-2284
pISSN - 2468-2179
DOI - 10.1016/j.jsamd.2019.02.001
Subject(s) - electronegativity , materials science , magnetic moment , condensed matter physics , band gap , density functional theory , valence electron , delocalized electron , ionic bonding , alloy , atomic radius , bulk modulus , electron , ion , computational chemistry , metallurgy , composite material , chemistry , physics , organic chemistry , quantum mechanics , optoelectronics
In this paper, we have presented the comparative study of mechanical, electrical and magnetic properties of Co2MnAl1−xZx Heusler alloy with Z = Si, Ge and Ga and x = 0, 0.25, 0.75 and 1 using electronegativity (EN) model. We employed density functional theory for numerical calculations. It is found that Co2MnAl1−xZx with Z = Ga, Ge follow the Vegard's law while Co2MnAl1−xSix does not follow the same trend. Among all composition Co2MnAl.25Si.75 alloy is found to be more compressible. Electronic density distribution depicts the ionic nature of Co2MnAl1−xZx alloy systems. The Co2MnAl1−xZx with Z = Si, Ge possess larger magnetic moment and band gap with respect to Co2MnAl1−xGax system which results from the EN difference, degree of delocalization of valence electron, atomic size and atomic number, respectively.
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