51. Universal two-dimensional characteristics in perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs)
- Author
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Ryosuke Akashi, Shinji Tsuneyuki, and Nobuya Sato
- Subjects
Ionic radius ,Chemistry ,Inorganic chemistry ,General Physics and Astronomy ,02 engineering and technology ,Crystal structure ,Dielectric ,010402 general chemistry ,021001 nanoscience & nanotechnology ,01 natural sciences ,Molecular physics ,Effective nuclear charge ,0104 chemical sciences ,Condensed Matter::Materials Science ,Tetragonal crystal system ,Atom ,Density functional theory ,Physical and Theoretical Chemistry ,0210 nano-technology ,Perovskite (structure) - Abstract
A series of unsynthesized perovskite-type oxyhydrides ATiO2H (A = Li, Na, K, Rb, Cs) are investigated by the density functional calculations. These oxyhydrides are stable in the sense of the formation energies for some possible synthesis reactions. They are crystallized into quite similar crystal structures with the long c-axis, and the corner-sharing TiO4H2 octahedra of the ideal perovskite-type structure are deformed into the 5-fold coordinated titanium atoms with the OH plane and the apical oxygen atoms. All of these oxyhydrides exhibit two-dimensional electronic states at the valence band maximum characterized by the in-plane oxygen 2p and the hydrogen 1s orbitals. While the c-axis becomes short as the ionic radius of the A atom becomes small and the two-dimensional characteristics are weakened, the electronic state at the valence band maximum is still characterized as the O-H in-plane state. Additionally, the Born effective charge tensors, spontaneous electric polarizations, dielectric tensors, and piezoelectric tensors are evaluated. It is found that the spontaneous electric polarizations of these oxyhydrides are much larger than that of tetragonal BaTiO3.
- Published
- 2017