Using an extension of a first-principles method developed by King-Smith and Vanderbilt Phys. Rev. B, 49, 5828 1994 , we investigate the effects of in-plane epitaxial strain on the ground-state structure and polarization of eight perovskite oxides: BaTiO3, SrTiO3, CaTiO3, KNbO3, NaNbO3, PbTiO3, PbZrO3, and BaZrO3. In addition, we investigate the effects of a nonzero normal stress. The results ar...

Nuclear quantum effects on proton transfer and reorientation in BaZrO3 is investigated theoretically using the ab initio path-integral molecular-dynamics simulation technique. The result demonstrates that adding quantum fluctuations has a large effect on, in particular, the transfer barrier. The corresponding rates and diffusion coefficient are evaluated using the path-centroid transition state...

High density BaZrO3 ceramic crucibles have been successfully fabricated and used to grow high quality YBa2Cu3O7-x single crystals by the BaO-CuO self flux method. The ceramic crucibles are inert and insoluble in the Y2O3-BaO-CuO melt, have a long lifetime, and can be used repeatedly for crystal growth runs. The crystals grown using the crucibles have not only high chemical purity (99.99-99.995%...

Yttrium-doped BaZrO3 is known for its high proton conductivity, making it an advanced energy material various applications, like electrolyzers, fuel cells, or methane conversion cells. In the previous study, density functional theory (DFT) and kinetic Monte Carlo simulations (KMC) show that nanoscale percolation of Y ions enhances mobility by providing fast migration pathways protons. To invest...