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A first-principles study of \({\mathrm{Ru}}_{2}\mathrm{VGe}\) full-Heusler alloy—pseudopotential approach

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Abstract

In this paper we have studied the structural, magnetic, elastic and electronic properties of ruthenium-based full-Heusler alloy \({\mathrm{Ru}}_{2}\mathrm{VGe}\) 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.

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Acknowledgements

We would like to acknowledge Amity Institute of Applied Sciences, Amity University, Noida, Deshbandhu College, University of Delhi, and Defence Metallurgical Research Laboratory (DMRL), Telangana, for their help and support.

Funding

No funding was received for conducting this study.

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Authors and Affiliations

  1. Department of Physics, Amity Institute of Applied Sciences, Amity University, Noida, Uttar Pradesh, India

    Jyoti Kapil & Pramila Shukla

  2. Defence Metallurgical Research Laboratory, Hyderabad, Telangana, India

    Ashish Pathak

Authors
  1. Jyoti Kapil
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  2. Pramila Shukla
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  3. Ashish Pathak
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Contributions

All authors contributed in the conception and design of the manuscript and analysis and interpretation of data.

Corresponding author

Correspondence to Pramila Shukla.

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There are no conflicts to declare.

Availability of data and material

The datasets generated during and/or analyzed during the current study are available from the corresponding author on reasonable request.

Code availability

Open-source code of Quantum Espresso software (https://www.quantum-espresso.org/) is used for the present calculations.

Financial interests

Authors have no relevant financial and non-financial interests to declare.

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Kapil, J., Shukla, P. & Pathak, A. A first-principles study of \({\mathrm{Ru}}_{2}\mathrm{VGe}\) full-Heusler alloy—pseudopotential approach. Eur. Phys. J. Plus 136, 991 (2021). https://doi.org/10.1140/epjp/s13360-021-01994-9

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