Structural and anisotropic elastic properties of hexagonal YMnO3 in low symmetry determined by first-principles calculations

The structural, elastic and anisotropic properties for rare earth manganites compounds as YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab-initio calculations based on the density functional theory, these calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed. © 2019 Trans Tech Publications Ltd, Switzerland.