Ab initio study of optical and vibrational properties of Ni3C

作者：Golivand Mohammad Bagher; Boochani Arash^*; Akhtar Arsalan; Torkashvand Maryam; Karimian Nashmyl

来源：International Journal of Modern Physics B, 2017, 31(3): 1750003.

DOI：10.1142/S0217979217500035

• Density functional theory
• vibrational properties
• dielectric function
• harmonic approximation

The structural, electronic, optical and vibrational properties of Ni3C have been studied by density functional theory (DFT) framework with first-principles study. The obtained structural parameters are in good agreement with other works. The electronic study demonstrates metallic behavior of Ni3C since it has no energy gap at Fermi level. The optical parameters such as real and imaginary dielectric functions, loss function, conductivity, reflection, refraction indexes and absorption coefficients are studied. The phonon investigations confirm that the Ni3C bulk is dynamically stable and carbon has a major role in optical spectrum of the material at infrared region. Finally, the T-3 behavior of C-nu at low temperatures is obtained, as expected.

• 出版日期2017-1-30