Author(s)

Neetu Paliwal^1*, Vipul Srivastava², Ajeet Kumar Srivastava³

¹Department of Physics, AISECT University, Bhopal, India.
²Department of Engineering Physics, NRI Institute of Research & Technology, Bhopal, India.
³Department of Physics, Dr. CV Raman University, Bilaspur, India.

The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat co-efficient, Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.

Thallium Pnictides, TB-LMTO, Electronic Band Structure, Heat Capacities, Debye Temperature

Paliwal, N. , Srivastava, V. and Srivastava, A. (2016) Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds. Advances in Materials Physics and Chemistry, 6, 47-53. doi: 10.4236/ampc.2016.63005.