Possibility for an intermediate-spin ground state in the charge-transfer material<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">SrCoO</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>

Potze, R.; Sawatzky, G. A.; Abbate, M.

doi:10.1103/physrevb.51.11501

Cited by 364 publications

(272 citation statements)

References 40 publications

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“…On the other hand, for U 9 eV, smeared Co 3d-e g and spin-up Co 3d-t 2g states are below E F due to the hybridization with O 2p states. These results are similar to those of previous results [13,15] but are different from the picture of IS-state t 2g [49]. However, the configuration of t 4 2g e 1 g in IS-state is reproduced by our calculations.…”

Section: Bulk Srcoo 3 In Pm3m Space Groupsupporting

confidence: 84%

“…As also seen for Pm3m space group, the spin-down Co 3d-t 2g states overlap the spin-down Co 3d-e g states above E F . These results are also similar to the previously reported [13,15] but are different from the picture of IS-state Co 3d-t 2g [49]. Interestingly, t 4 2g e 1 g configuration is also reproduced with P4/mbm space group.…”

Section: Bulk Srcoo 3 In P4/mbm Space Groupsupporting

confidence: 79%

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Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Muhammady

Sutjahja

2017

Materials Science-Poland

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We report structural, electronic, and magnetic properties of SrCoO 3 in Pm3m and P 4 /mbm space groups, which are calculated by using generalized gradient approximation corrected with on-site Coulomb repulsion U and exchange energies J. The cubic lattice parameter a and local magnetic moments of Co (µ Co ) are optimized by varying U at Co 3d site. Employing ultrasoft pseudopotential, the values of U = 8 eV and J = 0.75 eV are the best choice for Pm3m space group. We found the value of µ Co = 2.56 µ B , which is consistent with the previous results. It was also found that Co 3d, hybridized with O 2p, is the main contributor to ferromagnetic metallic properties. Besides, norm-conserving pseudopotential promotes a, which is in good agreement with experimental result. However, it is not suitable for P4/mbm space group. By using ultrasoft pseudopotential, the value of U = 3 eV (J = 0.75) is the most suitable for P4/mbm group. Ferromagnetic metallic properties, Jahn-Teller distortion, and reasonable lattice parameters have been obtained. This study shows that U has significant contribution to the calculated properties and also points out that P4/mbm space group with US-PP is suitable to describe experimental results.

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Section: Bulk Srcoo 3 In Pm3m Space Groupsupporting

confidence: 84%

Section: Bulk Srcoo 3 In P4/mbm Space Groupsupporting

confidence: 79%

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Muhammady

Sutjahja

2017

Materials Science-Poland

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“…This is caused by hole doping via oxygen intercalation and is consistent with hole carriers in stoichiometric SrCoO 3 . [27,33] In summary, high quality BM-SCO epitaxial thin films were successfully grown on STO While the P-SCO film shows a higher magnetization value than that of the Mix-SCO film, both films reveal the same T c (~200 K). This confirms that the Mix-SCO film contains a mixture of BM-and P-phases, which were indicted from the XRD results.…”

Section: Changes In the Magnetic Properties By Valence State Modificamentioning

confidence: 90%

Topotactic Phase Transformation of the Brownmillerite SrCoO_2.5 to the Perovskite SrCoO_3–_δ

et al. 2013

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Oxygen stoichiometry is one of the most important elements in determining the physical properties of transition metal oxides (TMOs). A small change in the oxygen content results in the variation of valence state of the transition metal, drastically modifying the materials functionalities. The latter includes, for instance, (super-)conductivity, magnetism, ferroelectricity, bulk ionic conduction, and catalytic surface reactions. [1][2][3][4][5] In particular, among those applications, TMOs with mixed valence states have attracted attention for many environmental and renewable energy applications, including catalysts, hydrogen generation from water splitting, cathodes in rechargeable batteries and solid oxide fuel cells, and oxygen separation membranes. [6][7][8] For example, previous studies have shown that the ability to control the number of d-band electron population and detailed spin configuration in TMOs is critical for improved catalytic performance of TMOs. [9,10] In this context, SrCoO x (2.5 ≤ x ≤ 3.0) is an ideal class of materials to study the evolution of the physical properties by modifying the valence state in TMOs, due to the existence of two structurally distinct topotactic phases, i.e. the brownmillerite SrCoO 2.5 (BM-2 SCO) (see Figure 1a) and the perovskite SrCoO 3 . [11,12] Especially, BM-SCO has atomicallyordered one-dimensional vacancy channels (see Figure 1a), which can accommodate additional oxygen when the valence state of Co is changed. Moreover, SrCoO x exhibits a wide spectrum of physical properties from antiferromagnetic insulator to ferromagnetic metal depending on the oxygen stoichiometry. [11][12][13] Since SrCoO x has only a single control knob, i.e. the oxygen contentx, to modify the Co valence state without cation doping, it is straightforward to study the valence state (i.e. oxygen content) dependent physical properties. However, so far, the growth of high quality single crystalline materials has not been as successful due to difficulty in controlling the right oxidation state.In this work, we report on the epitaxial growth of high quality BM-SCO single crystalline films on SrTiO 3 (STO) substrates by pulsed laser epitaxy (PLE). In order to examine the topotactic phase transformation to the perovskite SrCoO 3- (P-SCO), some of the samples were subsequently in-situ annealed at various oxygen pressure (P(O 2 )) to fill the oxygen vacancies.While the direct growth of P-SCO films with x = 3.0 was an arduous task, we found that postannealing in high P(O 2 ) (> several hundreds of Torr) could fill sufficient amount of oxygen vacancies, yielding systematic evolution in electronic, magnetic, and thermoelectric properties. (Figure 1b) demonstrate that the films are of high quality. X-ray rocking curve ω-scans revealed a full width half maximum (FWHM) of < 0.04º, demonstrating the excellent crystallinity (cf., FWHM of the 002 STO peak was ~0.02º) of our films (data not shown).While we have shown the XRD data from a well-optimized, high quality thin film, it is worthwhile to mention tha...

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“…These data have been difficult to reconcile with the magnetization results, because significant changes in the spectra are only observed at the high-temperature transition. In a 1995 study of the related compound SrCoO 3 , Potze and coworkers proposed that an intermediate spin (IS) state (t 5 2g e 1 g , S=2) could be favored by the relative stability of the ligand hole state, both for the Co +4 and the Co +3 species 15 .…”

Section: Hsmentioning

confidence: 99%

Structural phenomena associated with the spin-state transition inLaCoO3

2002

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The structural properties of LaCoO 3 were studied by means of high-resolution neutron powder diffraction in the temperature range 5£T£1000 K. Changes of the Co +3 spin states in this temperature interval are shown to affect not only the unit cell volume, as previously known, but also internal parameters such as the metal-oxygen bond lengths.These data, as well as the temperature-dependent magnetic susceptibility, can be qualitatively modeled based on a 3-state (low-spin, intermediate-spin and high-spin) activated behavior, but correction terms are required for quantitative agreement. Our fits consistently indicate that the ionic radius of the intermediate-spin state (~0.56 Å) is smaller than the low-spin/high-spin average (~0.58 Å). We also present evidence of a third lattice, anomaly, occurring around 800 K, which we attribute to the formation of oxygen vacancies.

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Possibility for an intermediate-spin ground state in the charge-transfer materialSrCoO3

Cited by 364 publications

References 40 publications

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Topotactic Phase Transformation of the Brownmillerite SrCoO_2.5 to the Perovskite SrCoO_3–_δ

Structural phenomena associated with the spin-state transition inLaCoO3

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Possibility for an intermediate-spin ground state in the charge-transfer materialSrCoO3

Cited by 364 publications

References 40 publications

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO3 for different space groups: first-principles study

Topotactic Phase Transformation of the Brownmillerite SrCoO2.5 to the Perovskite SrCoO3–δ

Structural phenomena associated with the spin-state transition inLaCoO3

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Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Contribution of on-site Coulomb repulsion energy to structural, electronic and magnetic properties of SrCoO₃ for different space groups: first-principles study

Topotactic Phase Transformation of the Brownmillerite SrCoO_2.5 to the Perovskite SrCoO_3–_δ