Abstract
The elastic, electronic and optical properties of the filled tetrahedral semiconductor LiCdP have been investigated using the pseudo-potential plane wave method within the local density functional theory. A numerical first-principles calculation of the elastic constants was used to calculate C11, C12 and C44. The values of the sound velocities in different directions have been calculated. We derived the bulk and shear moduli, Young modulus and Poisson's ratio for ideal polycrystalline LiCdP. We estimated the Debye temperature of LiCdP from the average sound velocity. Band structures show that LiCdP is a direct band gap. The density of states and Mulliken charge populations analysis show that the Cd–P bond is typically covalent with a strong hybridization as well as that the Li–P bond has a significant ionic character. The variation of the gap versus pressure is well fitted to a quadratic function and a direct to an indirect band gap transition occurs at 6.80 GPa. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient and electron energy loss are calculated for radiation up to 20 eV. The results are compared with the available theoretical and experimental data.
Published Version
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