Structural, electronic, and optical properties and bond stiffness of ScAl3C3-type LaCd3P3 phases: ab initio calculations

We focus on the structural, electronic, and optical properties and bond stiffness of hexagonal ScAl3C3-type structure LaCd3P3 crystal by ab Mid calculations. Our theoretical structural parameters agree well with experimental values. By calculating and analyzing the elastic properties of LaCd3P3, we found that it is an ionic crystal and has poor resistance to deformation. In addition, the investigation of the band structure and the density of states indicate that LaCd3P3 has conductivity similar to that of semiconductors; mainly La d states, Cd p, states and P p states contribute to the electronic density of states near the Fermi level. The thermal properties were studied to discuss the resistance of LaCd3P3 to high temperatures. Finally, we calculated optical constants such as the dielectric function and refractive index to discuss the optical properties of LaCd3P3.