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Study of Pressure Effects on the Elastic Stability and Optical Treatment of Co2VAl using GGA+U

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Abstract

First-principles calculations of the elastic and optical properties of Co2VAl compound under pressure are performed in the framework of density functional theory. Applying pressure causes elastic stability, hardness, Young’s modulus and Shear modulus and Debye temperature. Also, Co2VAl shows higher ductility and anisotropy under stress. Using GGA + U method, it is found that Co2VAl has 100 % spin polarization at the Fermi level and its spin flip gap is increased by applying pressure. The Co2VAl response to incident light is positive only in the visible area for all pressures, and its peak is shifted to higher energies under pressure. Also, in the visible range, a peak is observed for absorption and conduction which is increased by applying pressure.

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Authors and Affiliations

  1. Department of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, Iran

    Arash Boochani, Broomand Nowrozi, Elmira Sartipi & Pezhman Darabi

  2. Department of Physics, Payame Noor University, Mashhad, Iran

    Masood Majidian Sarmazdeh

Authors
  1. Arash Boochani
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  2. Broomand Nowrozi
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  3. Elmira Sartipi
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  4. Masood Majidian Sarmazdeh
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  5. Pezhman Darabi
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Correspondence to Arash Boochani.

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Boochani, A., Nowrozi, B., Sartipi, E. et al. Study of Pressure Effects on the Elastic Stability and Optical Treatment of Co2VAl using GGA+U. Silicon 9, 431–437 (2017). https://doi.org/10.1007/s12633-017-9557-6

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  • DOI: https://doi.org/10.1007/s12633-017-9557-6

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