Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys
| Author(s) | Weston, L. | |
| Author(s) | Janotti, Anderson | |
| Author(s) | Cui, X. Y. | |
| Author(s) | Himmetoglu, B. | |
| Author(s) | Stampfl, C. | |
| Author(s) | Van de Walle, Chris G. | |
| Ordered Author | L. Weston, A. Janotti, X. Y. Cui, B. Himmetoglu, C. Stampfl, and C. G. Van de Walle | |
| UD Author | Janotti, Anderson | en_US |
| Date Accessioned | 2016-06-23T15:22:38Z | |
| Date Available | 2016-06-23T15:22:38Z | |
| Copyright Date | Copyright © 2015 American Physical Society | en_US |
| Publication Date | 2015-08-11 | |
| Description | Publisher's PDF | en_US |
| Abstract | Using hybrid density functional calculations, we study the electronic and structural properties of SrZrO3 and ordered Sr(Ti,Zr)O3 alloys. Calculations were performed for the ground-state orthorhombic (Pnma) and high-temperature cubic (Pm3m) phases of SrZrO3. The variation of the lattice parameters and band gaps with Ti addition was studied using ordered SrTix Zr1−x O3 structures with x = 0, 0.25, 0.5, 0.75, and 1. As Ti is added to SrZrO3, the lattice parameter is reduced and closely follows Vegard’s law. On the other hand, the band gap shows a large bowing and is highly sensitive to the Ti distribution. For x = 0.5, we find that arranging the Ti and Zr atoms into a 1 × 1 SrZrO3/SrTiO3 superlattice along the [001] direction leads to interesting properties, including a highly dispersive single band at the conduction-band minimum (CBM), which is absent in both parent compounds, and a band gap close to that of pure SrTiO3. These features are explained by the splitting of the lowest three conduction-band states due to the reduced symmetry of the superlattice, lowering the band originating from the in-plane Ti 3dxy orbitals. The lifting of the t2g orbital degeneracy around the CBM suppresses scattering due to electron-phonon interactions. Our results demonstrate how short-period SrZrO3/SrTiO3 superlattices could be exploited to engineer the band structure and improve carrier mobility compared to bulk SrTiO3. | en_US |
| Department | University of Delaware. Department of Materials Science and Engineering. | en_US |
| Citation | Weston, L., et al. "Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys." Physical Review B 92.8 (2015): 085201. | en_US |
| DOI | 10.1103/PhysRevB.92.085201 | en_US |
| ISSN | 2469-9950 ; e- 2469-9969 | en_US |
| URL | http://udspace.udel.edu/handle/19716/17836 | |
| Language | en_US | en_US |
| Publisher | American Physical Society | en_US |
| dc.rights | Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. | en_US |
| dc.source | Physical Review B | en_US |
| dc.source.uri | http://journals.aps.org/prb/ | en_US |
| Title | Structural and electronic properties of SrZrO3 and Sr(Ti,Zr)O3 alloys | en_US |
| Type | Article | en_US |
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