A first-principles study of full-Heusler alloy—pseudopotential approach
Department of Physics, Amity Institute of Applied Sciences, Amity University, Noida, Uttar Pradesh, India
2 Defence Metallurgical Research Laboratory, Hyderabad, Telangana, India
Accepted: 23 September 2021
Published online: 4 October 2021
In this paper we have studied the structural, magnetic, elastic and electronic properties of ruthenium-based full-Heusler alloy using the first-principles calculations based on density functional theory. Pseudopotential plane wave approximation method within the generalized gradient approximation was used for the present calculations. Equilibrium structure of the given compound was found by fitting of energy versus lattice volume to the Murnaghan’s equation of state. The equilibrium lattice constant of the compound is in good agreement with the previous theoretical and experimental results. To study the electronic properties of the alloy, density of states (DOS) and band structure calculations were performed. The properties show the compound to be half-metallic in nature, making it suitable candidate for the spintronics-based applications. The calculated magnetic moment per formula unit is also consistent with the magnetic moment for half-metals as predicted by Slater-Pauling rule. In the past, the same alloy has been studied using the full-potential linearized augmented plane wave method (FP-LAPW). We have successfully studied the alloy using pseudopotential plane wave method which involves less computational time as compared to the FP-LAPW method and have obtained results which are in good agreement with the previously reported theoretical and experimental results.
© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2021