Origin of the tetragonal-to-hexagonal phase transitions in Fe-doped BaTiO3: structures, inputs and total energies
Density-functional-theory dataset for Fe substitution in BaTiO3 and the competition between its tetragonal and hexagonal polymorphs, together with SrTiO3 and CaTiO3 control systems. The archive holds 700 structures. For every calculation it gives the unrelaxed input geometry and the converged relaxed geometry, together...
Zhiyuan Li, Ruiwen Xie, Hongbin Zhang
· arXiv (Cornell University) · 0 citations