Local environment analysis of dopants in ceramics by x-ray absorption near-edge structure with the aid of first-principles calculations

Three types of functional ceramic materials, (1) dilute magnetic semiconductor, (2) phosphor and (3) electrolyte of a solid fuel cell, are fabricated by the conventional solid state reaction method. Local environments of dopants in these ceramic materials here synthesized are systematically investigated by using the x-ray absorption near-edge structure (XANES) with the aid of first-principles calculations. Our present analytical method by combined use of XANES and first principles calculations has successfully explained the local environment of dopants in the above ceramic materials.