We investigate an unsynthesized perovskite-type oxyhydride using first-principles calculations. Based on a comparison of the total energy with some other configurations of hydrogen and non-perovskite-type structures, the presented structure is found to be more stable. The optimized structure of is orthorhombic and its polarization of is comparable to that of . The density of states is similar to that of the other perovskite-type oxides, except that it is constant near the top of the valence band. At the top of the valence band, the band dispersion is small in the direction perpendicular to the –– plane, which is reflective of the two-dimensionality of the electronic state. Furthermore, the electronic structure is compared with that for , and it is found that the dispersionless states can be regarded as antibonding states of in-plane oxygen and hydrogen and that the low electron affinity of hydrogen is important to prevent overlap with other states.
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24 October 2016
Research Article|
October 26 2016
Perovskite-type oxyhydride with a two-dimensional electron system: First-principles prediction of KTiO2H
Nobuya Sato;
Nobuya Sato
a)
1Department of Physics,
The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
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Shinji Tsuneyuki
Shinji Tsuneyuki
1Department of Physics,
The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
2Institute for Solid State Physics,
The University of Tokyo
, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan
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Nobuya Sato
1,a)
Shinji Tsuneyuki
1,2
1Department of Physics,
The University of Tokyo
, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-0033, Japan
2Institute for Solid State Physics,
The University of Tokyo
, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8581, Japan
a)
Electronic mail: [email protected]
Appl. Phys. Lett. 109, 172903 (2016)
Article history
Received:
August 08 2016
Accepted:
October 12 2016
Citation
Nobuya Sato, Shinji Tsuneyuki; Perovskite-type oxyhydride with a two-dimensional electron system: First-principles prediction of KTiO2H. Appl. Phys. Lett. 24 October 2016; 109 (17): 172903. https://doi.org/10.1063/1.4966277
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