Band Structure and the Magnetic and Elastic Properties of SrFeO[sub 3] and LaFeO[sub 3] Perovskites

Shein, I. R.; Shein, K. I.; Кожевников, В. Л.; Ivanovskiĭ, A. L.

doi:10.1134/1.2131149

Cited by 82 publications

(38 citation statements)

References 31 publications

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“…It is well established in the literature that LaFeO 3 exhibits canted anti-ferromagnetic behavior of G-type [35], where the anti-parallel Fe 3+ spins interact via the oxygen ions (superexchange reactions). The canting of these spins at small angles due to exchange coupling results in a small net magnetic moment (0.031 at 2.5 K) for the undoped LaFeO 3 compound ( Table 3).…”

Section: Discussionmentioning

confidence: 99%

Synthesis, characterization, and property studies of (La, Ag) FeO3 (0.0≤x≤0.3) perovskites

Bellakki

Kelly

Venkatesan

2010

Journal of Alloys and Compounds

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Section: Discussionmentioning

confidence: 99%

Synthesis, characterization, and property studies of (La, Ag) FeO3 (0.0≤x≤0.3) perovskites

Bellakki

Kelly

Venkatesan

2010

Journal of Alloys and Compounds

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“…We use an effective U parameter of 6 eV on the Fe d orbitals, and impose ferromagnetic spin order in the SrFeO 3 ; this approach is consistent with earlier first-principles calculations [18]. Complete details of our calculations are reported elsewhere [19].…”

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confidence: 85%

Substrate coherency driven octahedral rotations in perovskite oxide films

2010

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We perform first-principles density functional calculations to explore the role of substrate proximity effects on the octahedral rotation patterns in perovskite oxide superlattices. With cubic perovskite SrFeO3 as our model film and tetragonal SrTiO3 as the substrate, we show that in most cases the substrate octahedral rotation patterns propagate into the film across the heterointerface. We also identify elastic boundary conditions for which the enforced structural coherence induces atomic displacement patterns that are not found in the bulk phase diagram of either individual constituent. We suggest that such substrate coherency-induced octahedral texturing of thin film oxides is a promising approach for tuning the electronic structure of functional oxide thin films.The use of substrate-induced bi-axial strain to modify the properties of epitaxial thin films has been demonstrated for a wide range of phenomena and materials, including mobility in semiconductors, Curie temperatures in ferromagnets and ferroelectric polarizations in complex oxides [1]. While the main effect of strain in strongly covalently bonded materials such as semiconductors is to change the bond lengths, the flexible corner-sharing networks of oxygen polyhedra in complex oxides provide additional routes for accommodating substrate-induced changes in lattice parameters. Established mechanisms include modifications of the oxygen polyhedral tilt patterns, and the formation of twin (change in orientation of long and short axes) or antiphase (variation in phase of polyhedral rotations) domains.Recently it is been suggested that, in addition to changing the lattice parameter of a complex oxide film, the presence of a heterointerface could alter the relative stability of polyhedral tilting patterns in both the film and substrate through proximity effects [2][3][4][5]. While theoretical studies have shown that strain-induced competition between polyhedral rotation modes and other lattice distortions is crucial in determining the functional properties of complex oxides [6][7][8][9][10], very little is known about the extent to which substrate proximity modifies polyhedral tilt patterns. This is in part due to difficulties in obtaining high precision measurements of oxygen positions in superlattice and thin film interfaces [11,12]. In this Letter, we use density functional theory (DFT) to calculate explicitly how the structural distortions of a substrate affect the atomic structure and properties of a coherent film.We take perovskite-structured SrFeO 3 /SrTiO 3 as our model system, chosen for its continuous A-site sublattice, absence of polar discontinuity, and simple oxygen octahedral tilt patterns: SrFeO 3 has the ideal cubic P m3m perovskite structure down to the lowest temperature studied (4 K) [13], and the ground state I4/mcm phase of SrTiO 3 (which is a widely used substrate) has a single octahedral instability with respect to the cubic phase [14] that condenses below ∼105 K. First, we investigate the effect of heterostructure periodicity in symm...

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“…We use 4×4×4 k-point meshes and cutoff energy 400 eV. The U-J corrections applied to the 3d states are literature values for Fe (5.4 eV, used for LaFeO 3 [9]) and Co (6.9 eV, used for LaCoO 3 [10]). For Cu in CCTO we use U-J=4 eV, similar to that used in Ref.…”

Section: Introduction and Methodsmentioning

confidence: 99%

Magnetism and unusual Cu valency in quadruple perovskites

Alippi

Fiorentini

2012

Eur. Phys. J. B

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Abstract. We study a selection of Cu-containing magnetic quadruple perovskites (CaCu3Ti4O12 LaCu3Fe4O12, and YCu3Co4O12) by ab initio calculations, and show that Cu is in an effective divalent Cu(II)-like state or a trivalent Cu(III) state depending on the choice of octahedral cation. Based on the electronic structure, we also discuss the role of Mott and Zhang-Rice physics in this materials class.

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Band Structure and the Magnetic and Elastic Properties of SrFeO[sub 3] and LaFeO[sub 3] Perovskites

Cited by 82 publications

References 31 publications

Synthesis, characterization, and property studies of (La, Ag) FeO3 (0.0≤x≤0.3) perovskites

Synthesis, characterization, and property studies of (La, Ag) FeO3 (0.0≤x≤0.3) perovskites

Substrate coherency driven octahedral rotations in perovskite oxide films

Magnetism and unusual Cu valency in quadruple perovskites

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