Weston, L.Janotti, AndersonCui, X. Y.Himmetoglu, B.Stampfl, C.Van de Walle, Chris G.2016-06-232016-06-23Copyright2015-08-11Weston, L., et al. "Structural and electronic properties of SrZrO 3 and Sr (Ti, Zr) O 3 alloys." Physical Review B 92.8 (2015): 085201.2469-9950 ; e- 2469-9969http://udspace.udel.edu/handle/19716/17836Publisher's PDFUsing 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-USArticle 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.Article10.1103/PhysRevB.92.085201