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First-principles calculations of structural, electronic, magnetic, thermoelectric, and thermodynamic properties of BaMn 2 P 2 in the Anti and ferromagnetic phase

Journal of Solid State Chemistry, ISSN: 0022-4596, Vol: 302, Page: 122388
2021
  • 19
    Citations
  • 0
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  • 8
    Captures
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Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    19
    • Citation Indexes
      19
  • Captures
    8

Article Description

The materials that possessing narrow band-gap had got great attention in the field of thermoelectric especially in the field of optoelectronics for a number of applications like as in infrared radiation detection. In this study, thermodynamical, optoelectronic and thermoelectric properties of BaMn 2 P 2 have been studied using density functional theory (DFT) calculations. We did different sides e.g., for the nonmagnetic, antiferromagnetic, and ferromagnetic phase. The antiferromagnetic study directs narrow bandgap (less than 1 ​eV, closed results with the literature value) and upright optoelectronic and thermoelectric properties. Optical spectra display that absorption lies in visible as well as in UV region of the radiation. As a result, it looks to have probable applications in optoelectronics. Thermoelectric properties indulged the semiconducting nature with high Seebeck coefficient and dominant character of p-type charge carriers. Furthermore, we have computed both pressure and temperature-dependent thermodynamic parameters for this compound using quasi-harmonic Debye approximation.

Bibliographic Details

Robeen Bibi; Zeshan Zada; Abdul Ahad Khan; Sikander Azam; Muhammad Irfan; null Muhammad ismail; Bakhtiar Ul Haq; Manzoor Ahmad; Saleem Ayaz Khan

Elsevier BV

Materials Science; Physics and Astronomy; Chemistry

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