DFT simulations of optoelectronic and elastic features of cubic samarium zirconate (Sm2Zr2O7)

It is shown that Sm2Zr2O7 possessing significant coexistence of covalent and ionic features demonstrates very promising stiffness features. The corresponding analysis has been performed using density functional theory (DFT). From the chemical bonding nature, it is observed that the crystal shows significant coexistence of covalent, ionic and semiconducting features in UV-VIS spectral range. This crystal is brittle, exhibits higher stiffness. The elastic anisotropy of the crystal is discussed and visualized. It is shown a possibility to use them as highly optical anisotropic materials which are promising for different optoelectronic and photoelastic devices. The origin of the anisotropy and possible changes of the content to improve the optoelectronics and mechanical features are discussed. The performed studies have been based on the full potential linearized augmented plane wave (FP-LAPW) method with generalized gradient plus Hubbard parameter (GGA + U) method. It was discovered a direct type of band energy gap situated at F point of Brillouin zone of Sm2Zr2O7 for spin up and down polarizations. The detailed analysis of the origin of optical functions like absorption coefficient, dielectric constant, energy loss function; refractive index, reflectivity, extinction coefficient and optical conductivity are explored. The possible ways of change of optical functions are in desirable directions. (C) 2019 Elsevier B.V. All rights reserved.