First-Principles Investigation of Structural, Elastic and Electronic Properties of Lanthanide Titanate Oxides Ln_2TiO_5

摘要

Systematic first-principles calculations based on density functional theory were performed on a wide range of Ln_2TiO_5 compositions (Ln = La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Y) in order to understand the correlation between structural, elastic and electronic properties. A complete set of elastic parameters including elastic constants, Hill's bulk moduli, shear moduli, Young's moduli and Poisson's ratio, were calculated. All Ln_2TiO_5 are ductile in nature, and analysis of densities of states and charge densities suggests that the oxide bonds are highly ionic.