Investigation of phonon modes and electron charge density of Ti2InC By using density functional theory

Author(s):

H. Salehi* , M. Einhesari

Message:
Article Type:
Research/Original Article (دارای رتبه معتبر)
Abstract:

In this paper, phonon modes and charge density of titanium indium carbide compound are calculated.The calculations have been performed using Pseudopotential method in the framework of density functional theory by the Quantum Espresso package.The number of phonon modes has been reduced from 24 to 16 due to the symmetry of the crystal. Also, the charge density diagram shows a strong bond between carbon and titanium atoms and a weaker bond between titanium and indium atoms. The calculations are in good agreement with other results.

Keywords:

Ti2InC , Density functional theory , Pseudopotential , Quantum espresso , Phonon modes

Language:
Persian
Published:
Journal of Acoustical Engineering Society of Iran, Volume:10 Issue: 2, 2023
Pages:
63 to 69
https://www.magiran.com/p2575995  
سامانه نویسندگان
  • Salehi، Hamdollah
    Corresponding Author (1)
    Salehi, Hamdollah
    Professor Physics, Shahid Chamram University, اهواز, Iran
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