Abstract
In the present work, the structural, mechanical, electronic and optical properties of NaSnX (X=Sb, B, As) compounds have been investigated by means of first principles calculations. The generalized gradient approximation has been used for modeling the exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental and theoretical lattice parameters. Bulk modulus, shear modulus, Young’s modulus Poisson’s ratio, sound velocities and the Debye temperatures using the calculated elastic constants for NaSnSb, NaSnBi and NaSnAs compounds have been obtained. The electronic band structure and the projected density of states corresponding to the electronic band structure have calculated.and interpreted. The obtained electronic band structure for NaSnSb and NaSnBi compounds are metallic in nature, and the NaSnAs compound is also a narrow semiconductor. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function, the energy-loss function, optical conductivity, and reflection along the x-and z-axes.
Highlights
The topological insulators (TI) have attracted a lot of attention since their theoretical discovery
Method of calculation In all of our calculations that were performed using the ab-initio total-energy and molecular-dynamics program VASP (Vienna ab-initio simulation program) [15,16,17,18] that was developed within the density functional theory (DFT) [19], the exchange-correlation energy function is treated within the a spin polarized GGA by the density functional of Perdew et al [20]
We found that a mesh of 8x8x3 k points for NaSnSb, 12x12x4 k points for NaSnBi and 9x9x3 k point for NaSnAs was required to describe the structural, mechanical, electronic, and optical properties
Summary
The topological insulators (TI) have attracted a lot of attention since their theoretical discovery. The bulk and surface properties of these materials show different physical properties. The surface properties of these materials are different and they exhibit good conductive or superconducting properties. The HgTe/CdTe quantum well was theoretically estimated as the first TI, and this estimate was confirmed by transport experiments. The two-dimensional (2D) InAs / GaSb quantum well was theoretically discovered. Three-dimensional (3D) TIs were initially estimated at Bi1-xSbx and Bi2Se3, Bi2Te3 and Sb2Te3 compounds with larger band gaps from this material were estimated [3,4,5,6,7,8,9,10,11,12,13,14]
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