Studies on phase stability, mechanical, optical and electronic properties of a new Gd2CaZnO5 phosphor system for LEDs\ud

摘要

A new ternary oxide Gd2CaZnO5 having interesting structural, mechanical, electronic and optical properties is synthesized and is studied in detail using density functional theory. The analysis revealed two polymorphs: orthorhombic and tetragonal; the orthorhombic phase was found to be the most stable structure under ambient conditions. A high-pressure (hydrostatic) phase transition to the tetragonal phase is predicted at about 4 GPa. This is one of very few reports that depict the phase transition of oxide materials under pressure. The calculated results are in agreement with the X-ray diffraction studies supported by Rietveld analysis. Analysis of the optical properties revealed both polymorphs to be direct-gap semiconductors with low dielectric constants. The calculated elastic constants of both phases satisfy the mechanical stability criteria. It is also identified that the half-filled 4f orbital of Gd induces a strong magnetic spin polarization in the host oxide lattice indicating that the material could be effectively used in versatile applications ranging from biomedical devices to light emitting diodes.