Investigation on Structural, Electronic, Thermal and Thermoelectric Properties of Al_0.25B_0.75As Alloy Under Pressure, Based on Density Functional Theory (DFT)

• Autorzy: Kisomi Ali Fazeli , Mousavi S. J. , Nedaee-Shakarab Bashir

Identyfikatory

DOI

10.24425/amm.2023.145450

• Języki publikacji: EN

Abstrakty

EN

In this paper, structural, electronic, thermal, and thermoelectric properties of Al_0.25B_0.75As alloy, under pressures 0 GPa, 4 GPa and 8 GPa, have been calculated. The value of band gap at present work under 0 GPa, with GGA(PBE) exchange-correlation potential, is very close to other works with TB-mBJ method. This is a result of equal selection of muffin-tin radius spheres that are bigger than usual size for Al and B atoms. The values of band gap decrease by increasing pressure. In thermal properties, phonon contribution of heat capacity at constant volume and Debye temperature have been calculated in the range of 0K to 1000K temperatures and under 0 GPa, 4 GPa and 8 GPa pressures. Thermoelectric properties, under the same pressures and in the range of 100K to 1000K temperatures have been investigated.

Słowa kluczowe

EN

Al0.25B0.75As; thermoelectric properties; electronic properties under pressure; Wien2k

• Wydawca: Institute of Metallurgy and Materials Science of Polish Academy of Sciences ; Committee of Materials Engineering and Metallurgy of Polish Academy of Sciences
• Czasopismo: Archives of Metallurgy and Materials
• Rocznik: 2023
• Tom: Vol. 68, iss. 3
• Strony: 875--880
• Opis fizyczny: Bibliogr. 22 poz., rys., tab.

Twórcy

autor

Kisomi Ali Fazeli

• Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran

• https://orcid.org/0000-0001-8612-8782

autor

Mousavi S. J.

• Department of Physics, Rasht Branch, Islamic Azad University, Rasht, Iran

• https://orcid.org/0000-0002-8354-5457

autor

Nedaee-Shakarab Bashir

• Department of Physics, Ardabil Branch, Islamic Azad University, Ardabil, Iran

• https://orcid.org/0000-0003-1219-487X

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