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Electronic and Elastic Properties of TlX (X = N, P, As and Sb) in Zinc-Blende Structure

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Abstract:

In this work we investigated the structural, electronic and elastic properties of TlN, TlP, TlAs and TlSb compounds in the zinc-blende phase, the lattice parameter, bulk modulus, band structure, and elastic constants have been calculated by employing the full potential linearized augmented plane wave method based on density functional theory of the exchange-correlation potentials including local density approximation, PBE generalized gradient, and Wu-Cohen generalized gradient are used. Furthermore, the modified Backe-Johnson (mBJ) potential has been utilized for the calculation of the energy gap. The present results are compared with other available theoretical values obtained.

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Periodical:

Solid State Phenomena (Volume 297)

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82-94

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.297.82

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Online since:

September 2019

Authors:

Amira El Hassasna*, Abderrachid Bechiri

Keywords:

Band Structure, DFT, Elastic Properties, Fp-LAPW, Thallium Compound

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