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Theoretical investigation on thermoelectric properties of spin gapless semiconductor \(\hbox {Cr}_{2}\hbox {ZnSi}\)

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Abstract

Thermoelectric properties as well as electronic and magnetic properties of Heusler alloy \(\hbox {Cr}_{2}\hbox {ZnSi}\) are investigated by employing the first-principles calculations in conjunction with the Boltzmann transport theory and deformation potential (DP) theory. The system is confirmed to be a fully compensated ferrimagnetic spin-gapless semiconductor. We obtain optimized lattice constant of 5.846 Å and the zero net magnetic moment. The calculated band structure, served as a hint for its promising thermoelectric properties, shows a zero-width energy gap in the spin-up direction together with an open energy gap in the spin-down one. A detailed study of the chemical potential and temperature dependence of the Seebeck coefficient, lattice and electronic thermal conductivities and hence the figure of merit (ZT) is carried out. The n-type system shows higher ZT values than p-type one in both spin directions, indicating the better thermoelectric performance of n-type system for thermoelectric applications.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China under Grant Nos. 11875226 and 11874306, the Natural Science Foundation of Chongqing under Grant Nos. CSTC-2011BA6004 and CSTC-2017jcyjBX0035, and the Postgraduates’ Research and Innovation Project of Chongqing (No. CYB17077).

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Authors and Affiliations

  1. School of Physical Science and Technology, Southwest University, Chongqing, 400715, People’s Republic of China

    **aorui Chen, Yuhong Huang, Hongkuan Yuan, **g Liu & Hong Chen

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  1. **aorui Chen
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  2. Yuhong Huang
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  3. Hongkuan Yuan
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  4. **g Liu
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  5. Hong Chen
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Correspondence to Hong Chen.

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Chen, X., Huang, Y., Yuan, H. et al. Theoretical investigation on thermoelectric properties of spin gapless semiconductor \(\hbox {Cr}_{2}\hbox {ZnSi}\). Appl. Phys. A 124, 841 (2018). https://doi.org/10.1007/s00339-018-2259-0

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