​Barium zirconate, BaZrO3, is a widely used material, and has the potential for application in a range of different technologies including fuel cells and hydrogen separation membranes. However, fundamental questions surrounding the crystal structure of BaZrO3, especially in regard to its ground state structure, remain. 

In this study, published in Chemistry of Materials, the researchers used a combination of high-resolution neutron powder diffraction, inelastic neutron scattering (INS), neutron Compton scattering (NCS), and first-principles DFT calculations to investigate the ground state structure of BaZrO3 . 

They found that the first-principles calculations are highly sensitive to the choice of the exchange-correlation functional and that a correct description about the ground state structure requires the use of hybrid functionals. Combined analyses of neutron and computational data based on hybrid functionals showed that the ground state structure is cubic. This study illustrates that NCS is a powerful technique, not only for the study of very light atoms such as hydrogen, which is performed routinely, but also for heavier atoms in complex materials.

Related publication: “Unraveling the Ground-State Structure of BaZrO3 by Neutron Scattering Experiments and First-Principles Calculations.” Chem. Mater., 32, 7, 2824–2835 (2020) 

DOI: 10.1021/acs.chemmater.9b04437