MODELING OF THE ELECTRONIC AND ELASTIC PROPERTIES OF THE Y₃Al₅O₁₂ CRYSTAL

Abstract

In this scientific work, we conducted a comprehensive study of yttrium aluminum garnet using computer modeling methods. Our efforts are focused on the precise analysis of elastic properties, the development of equations of state, as well as a detailed study of crystal and band structures. We conducted a detailed study of the mechanical parameters of the material, such as the modulus of elasticity and the Poisson's ratio, using modern computational methods. Virtual modeling methods allow us to study in detail the mechanical characteristics of the material. The main focus is on the creation and verification of computer models that accurately reflect the elastic properties of the crystal. The values obtained using various hybrid functionals were compared with experimental data. Virtual models allowed not only to study in detail the mechanical characteristics of the material, but also provided results that are significantly close to real experimental data. Comparisons were carried out according to the following parameters: cell parameters, band gap energy, effective charges of crystal atoms, equations of state and elastic properties. Also, the error levels relative to the experimental data are determined. We present the results of the analysis of the crystal structure of yttrium aluminum garnet achieved using various exchange-correlation hybrid functionals such as B3PW, B3LYP, HSE06, PBE. This aspect of the study includes the analysis of the crystal lattice parameters, the distribution of atoms in the crystal and the band structure, which is important for a complete understanding of the properties of the material.