首页|Computational study of structural, electronic and optical properties of HgIn amalgam
Computational study of structural, electronic and optical properties of HgIn amalgam
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NSTL
Elsevier
The presented paper describes the structural, electronic, and optical properties of CuPt-L11 type structure of HgIn amalgam by means of first-principles calculations. The optimized structural parameters for rhombohedral CuPt-L11 type structures of HgIn were obtained using total energy minimization agree well with experimental results. The lowering of "s' orbital below "p' orbital in the electronic band structure with consideration of spin orbital interaction confirms the topological insulating behaviour of HgIn amalgam. The Lowdin charges, projected density of States (PDOS) and Fermi surfaces displayed the dominance of Hg "d' electrons mainly in the core region and "s', "p', "d' orbital hybridization in Hg and In atoms. The optical properties such as refractive index, extinction coefficient, electronic energy loss function (EELF), reflectivity and transmittance and absorption coefficient were computed with respect to the photon energy (eV). The evaluated refractive index n(omega) maximizes in the UV region. Moreover, maximum absorption has been observed at 1.90eV in the absorption spectra, which makes CuPt-L11 HgIn amalgam as promising material for near-infrared optoelectronic applications.
NSTL
Elsevier
