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Exploring the physical properties of Co2MnSi full Heusler alloy: a first principles study

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Abstract

Half-metallic ferromagnetic Heusler alloys attracted much attention in the last few decades due to their significant physical properties as well as its potential applications in spintronic devices. To explore and predict the various physical properties of Co-based Heusler alloy, Co2MnSi (CMS), First principles calculations are of interest and has been used in the present study. Optimized E–V curves represent that CMS alloy is most stable in its magnetic L21 structural phase. The electronic charge density plot represents the ionic bonding along with co-valent character for the compound. DOS and BS calculations shows 100% spin polarization at Fermi level (EF) which confirms the half metallic character of the compound. DOS exhibited the prominent role of Co-3d and Mn-3d electronic states along with Si-2p electronic states. Estimated magnetic moment of Co2MnSi Heusler alloy was found to be ~ 5μB per f. u. which is in line with the Slater-Pauling behaviour. Dynamical stability of Co2MnSi Heusler alloy has also been verified by the phonon dispersion curves which revealed that compound is dynamically stable. Additionally, the physical properties have also been explored as a consequence of SOC and significant changes in electronic and optical properties were observed. The observed significant results of electronic, magnetic, and optical properties of CMS Heusler alloy makes it promising towards potential application in optical and spintronic devices.

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

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Acknowledgements

Arvind Kumar wants to acknowledge the financial support received from the UGC in the form of UGC-BSR Research Start-up Grant (F.30-374/2017(BSR)), New Delhi, India. N. Srivastava gratefully acknowledges the funding support received from Inter University Accelerator Centre (IUAC), New Delhi under BTR-3 (UFR-69318) scheme.

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Authors and Affiliations

  1. Materials Science Research Lab (Theory and Experimental), Department of Physics, ARSD College, University of Delhi, Delhi, 110021, India

    Arvind Kumar, Swati Jharwal, Amit Singh Negi & Manish Kumar

  2. School of Physical Science, Jawaharlal Nehru University, New Delhi, 110067, India

    Arvind Kumar

  3. Department of Physics, School of Physical Sciences, Mahatma Gandhi Central University, Motihari, 845401, Bihar, India

    Neelabh Srivastava & Anadi Krishna Atul

  4. Department of Chemistry, Indian Institute of Technology, Roorkee, Uttarakhand, 247667, India

    Vikrant Chaudhary

  5. Department of Physics, Deshbandhu College, University of Delhi, New Delhi, 110019, India

    Brijmohan Prajapati

  6. Department of Physics, S. S. V College, CCS University, Hapur, Uttar Pradesh, 245101, India

    Rishi P. Singh

  7. Department of Physics, Rajdhani College, University of Delhi, New Delhi, 110015, India

    Jitesh Kumar

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  1. Arvind Kumar
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Contributions

AK: Written original draft, conceptualization, simulation, review and formal analysis, NS: written original draft, review and formal analysis, VC: theoretical calculation and formal analysis; AKA: Written original draft and formal analysis; SJ: Formal Analysis; ASN: formal analysis, BP: formal analysis; RPS: review and formal analysis; MK: review and formal analysis; JK: formal analysis. Arvind Kumar and Anadi Krishna Atul have contributed equally to this work.

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Kumar, A., Srivastava, N., Chaudhary, V. et al. Exploring the physical properties of Co2MnSi full Heusler alloy: a first principles study. Opt Quant Electron 56, 358 (2024). https://doi.org/10.1007/s11082-023-05970-8

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