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First-principles investigations of the half-metallic ferromagnetic LaCoTiIn equiatomic quaternary Heusler alloy for spintronics

V. Aravindan

Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625 015, Tamil Nadu, India

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A. K. Rajarajan

Solid State Physics Division, Bhabha Atomic Research Centre, Mumbai – 400 085, Maharashtra, India

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V. Vijayanarayanan

Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625 015, Tamil Nadu, India

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, and

M. Mahendran

https://orcid.org/0000-0001-9731-3713

Smart Materials Lab, Department of Physics, Thiagarajar College of Engineering, Madurai – 625 015, Tamil Nadu, India

E-mail Address: [email protected]

Corresponding author.

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https://doi.org/10.1142/S1793604722510110Cited by:11 (Source: Crossref)

Abstract

We have evaluated the structural and mechanical stability, electronic structure, total spin magnetic moment, and Curie temperature of LaCoTiIn Equiatomic Quaternary Heusler Alloy (EQHA) using first-principles studies. The Generalized Gradient Approximation (GGA) and GGA+U schemes have been used as exchange-correlation functional for the above calculations. From the ground state calculation, LaCoTiIn EQHA with a Type-III structure in the ferromagnetic (FM) state is found to be stable. The electronic structure of LaCoTiIn EQHA depicts half-metallic behavior which has metallic overlap in the spin up ( $↑)$ channel and a semiconductor band gap in the other channel. The spin–orbit coupling of LaCoTiIn has a great influence on the band gap of the material. The computed band gap values for the spin down ( $↓)$ channel are 0.480 eV and 0.606 eV by using the GGA and GGA+U schemes. The total spin magnetic moment is 1 $μ_{B}$ , according to the Slater–Pauling rule, $M_{Tot}$ = ( $Z_{Tot}$ - 18) $μ_{B}$ . These results obtained can be used as a valuable reference for future research, or they will be used to further motivate the experimental synthesis of the corresponding alloy.

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