Cobalt based new ferromagnetic quaternary Heusler alloys for spintronic applications: an ab-initio study

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发表日期：

2024年6月13日

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J. B. Sudharsan,
N. Punithavelan,
K. Thamanna Begum,
D. Chandrasekhar,
R. Karthikeyan

摘要

In this paper, we have studied the structural, mechanical, electronic, magnetic and thermodynamical properties of the Heusler alloys CoNbTiX ( $X = Al, Ga, In$ $X = A l, G a, I n$ ). We used full potential linearized augmented plane wave method based on density functional theory. We analysed and compared the various properties using both GGA and TB-mBJ XC functionals. Our analysis shows that among all the Y1, Y2 and Y3-type structures, Y1-structure is more stable and having ferromagnetic property. Also, the mechanical property analysis reveals that all the alloys are ductile in nature. The density of states of Heusler alloys CoNbTiX ( $X = Al, Ga, In$ $X = A l, G a, I n$ ) shows that in all the alloys the spin up channel having metallic and spin down channel having semi-conducting property. All the Heusler alloys under investigation having the integer spin magnetic moment and the values are concurrence with the Slater - Pauling rule. The thermodynamic properties of the Heusler alloys CoNbTiX ( $X = Al, Ga, In$ $X = A l, G a, I n$ ) like specific heat capacity, thermal expansion, Debye temperature, vibrational free energy, internal energy and entropy are studied using quasi-harmonic approximation.