Combined use of the synchrotron radiation and the first-principles calculations for the local environment analysis of dopants

Local environments of dopants in functional ceramic materials synthesized by the solid-state reaction method are systematically investigated by using the X-ray absorption near-edge structure (XANES) analysis with the aid of the first-principles calculations. Four types of materials, (1) bioceramics, (2) dilute magnetic oxide, (3) phosphor and (4) electrolyte of solid fuel cell, are chosen to be examined here. This analytical method by combined use of XANES and first-principles calculations has successfully explained the local environment of dopants in the above materials in an atomic scale.