Powder X-Ray Structure Analysis with Density Functional Theory Calculations

Abstract

  Information of a crystal structure is crucial for understanding its physical properties. Our previous powder x-ray structure analyses on proton conductors, high-energy materials, and elements under conditions of high-temperatures, low-temperatures, high-pressures have revealed their new crystal structures, however, precise positions of light elements like hydrogen or lithium remained unknown. Therefore, we employed a density functional theory (DFT) calculation and found that it could collaborate successfully with the powder x-ray experiments. In this article, we report some techniques used in our recent structure analyses.