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Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations

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Abstract

The magnetic structure, mechanical stability, and thermoelectric properties of quaternary VTiRhZ (Z = Si, Ge, Sn) Heusler alloys are investigated based on density functional theory (DFT). The calculations show that Y-type-I configuration is the most stable crystal structure for the studied alloys. The three alloys were found to have a half-metallic ferromagnetic structure with indirect band gaps in the majority spin channels of 0.42, 0.25, and 0.12 eV, for VTiRhSi, VTiRhGe, and VTiRhSn, respectively. They exhibit an appreciable total magnetic moment of 2 μB and a perfect spin-polarization of 100%, which are promising for future spintronic applications. The Seebeck coefficient (S), electrical conductivity (σ), and electronic thermal conductivity (κe) of VTiRhZ alloys were calculated using the semi-classical Boltzmann theory, whereas the lattice thermal conductivity (κL) was calculated using Slack’s equation. The calculations predict n-type VTiRhSi and VTiRhGe with figure of merit (ZT) values of 1.13 and 0.62 at 800 K, respectively, whereas VTiRhSn exhibits a p-type with a ZT value of 0.92, which is promising for future thermoelectric applications.

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Acknowledgements

H. Alqurashi was financially supported by Al-Baha university and Saudi Arabian Cultural Mission. H. Alqurashi acknowledges R. Haleoot and A. Pandit for the fruitful discussions. The calculations were performed on the high-performance computing of the University of Arkansas.

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  1. Microelectronics and Photonics Graduate Program, University of Arkansas, Fayetteville, AR, 72701, USA

    Hind Alqurashi

  2. Physics Department at the College of Science, Al Baha University, Al Baha, 65527, Saudi Arabia

    Hind Alqurashi

  3. Department of Physics, University of Arkansas, Fayetteville, AR, 72701, USA

    Bothina Hamad

  4. Physics Department, The University of Jordan, Amman, 11942, Jordan

    Bothina Hamad

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Alqurashi, H., Hamad, B. Magnetic structure, mechanical stability and thermoelectric properties of VTiRhZ (Z = Si, Ge, Sn) quaternary Heusler alloys: first-principles calculations. Appl. Phys. A 127, 799 (2021). https://doi.org/10.1007/s00339-021-04949-0

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