Electronic and structural properties of a4dperovskite: Cubic phase ofSrZrO3

Abstract

First-principles density functional calculations are performed within the local density approximation to study the electronic properties of SrZrO3, an insulating 4d-perovskite, in its high-temperature cubic phase, above 1400 K, as well as the generic 3d-perovskite SrTiO3, which is also a d 0 -insulator and cubic above 105 K, for comparison reasons. The energy bands, density of states and charge density distributions are obtained and a detailed comparison between their band structures is presented. The results are discussed also in terms of the existing data in the literature for both oxides.

First Principle Study of Cubic SrMO<sub>3</sub> Perovskites (M = Ti, Zr, Mo, Rh, Ru)

“…The difference in calculated and experimental values of the lattice parameter for all the perovskites under con- 4.109 [14] 3.98 [11] 3.97 [11] 3.94 [11] 3.878 [11] 3.9456 [13] 4.095 [11] 4.179 [13] 3.97 [11] 3.92 [11] 3.95 [11] siderations is not more than 0.8% which show the relevance of this approach.…”

First-principles study of the cubic perovskitesBiMO3(M=Al, Ga, In, and Sc)

“…[17][18][19][20] Finally, BiMO 3 where M is nonmagnetic may be used as model systems to study the origin of ferroelectricity in Bibased multiferroics, there being no additional complication of magnetic behavior. 13 First-principles density-functional theory has been successfully applied to investigate ferroelectricity in perovskite oxides including bulk, 21,22 thin films, 23 and superlattices. 24 Cohen first explored the origin of ferroelectricity 25 in bulk materials BaTiO 3 and PbTiO 3 using the potential energy surface ͑PES͒ of the soft mode.…”

Structural and electronic properties ofSrZrO3and Sr(Ti,Zr)O3alloys

“…The calculated indirect band gap in PBE is 3.31 eV, and the direct gap at Γ is 3.62 eV, in agreement with previous calculations. 15,16 The HSE indirect gap R-Γ is 4.89 eV, and the direct gap at Γ is 5.28 eV. For the orthorhombic structure, both the PBE and HSE calculations predict an indirect band gap, with the VBM at S and the CBM at Γ.…”

“…1). To date, most theoretical studies have focused on the high-temperature (≥ 1440 K) cubic phase of SZO, [14][15][16] while orthorhombic SZO has only been studied using density functional theory (DFT) within the standard local density or generalized gradient approximations, i.e., LDA and GGA. 17,18 While these approximations provide a reasonable description of the structural properties, they severely underestimate band gaps of semiconductors and insulators.…”