Phonon and electronic properties of Ti2SiC from first-principles calculations

• Phonon and electronic properties of Ti2SiC have been investigated.
• DOS, electron charge density and Mulliken population analysis have been explored.
• The bonding nature of Ti2SiC is a combination of covalent, ionic and metallic.

The phonon and electronic properties of Ti2SiC have been investigated by first-principles calculations using the plane-wave pseudopotential method. The structural and elastic properties of Ti2SiC are briefly discussed, and its dynamical stability is confirmed by phonon spectra. The electronic density of state, electron charge density and Mulliken population analysis have been explored to discuss the electronic properties and bonding behaviors of Ti2SiC, which indicts that Ti2SiC is anisotropic and its bonding nature is a combination of covalent, ionic and metallic. The present calculation results compare satisfactorily with the previous theoretical calculations.