2016•AIP conference proceedingsRequires access

Structural and electronic properties of thallium compounds

Neetu Paliwal, Vipul Srivastava

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) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a0), bulk modulus (B0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

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Key concepts: Bulk modulus, Lattice constant, Thallium, Electronic band structure, Local-density approximation, Condensed matter physics, Electronic structure, Density of states