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http://dx.doi.org/10.1021/cm0518067

has been cited by the following article:

• TITLE: Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds

  AUTHORS: Neetu Paliwal, Vipul Srivastava, Ajeet Kumar Srivastava

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

  JOURNAL NAME: Advances in Materials Physics and Chemistry, Vol.6 No.3, March 15, 2016

  ABSTRACT: 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.