Electron correlation in Sr(Ca)RuO3 by GWA and LSDA+U

Hadipour, H.; Akhavan, M.

doi:10.1140/epjb/e2011-10994-3

Cited by 10 publications

(16 citation statements)

References 68 publications

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“…In their work, Park et al 15 have noticed that band-structure calculations overemphasize spectral weights at the Fermi level. Although the same issue has been addressed in several other works, 13,16,18 considerably sharper peaks in the vicinity of the Fermi level have been recently observed. [19][20][21][22][23] Interestingly, the discrepancy between theoretical and experimental Ru 4d spectra is much smaller when thin films of SrRuO 3 are grown in situ, as in Refs.…”

Section: Introductionmentioning

confidence: 59%

Ab initioand photoemission study of correlation effects in SrRuO3thin films

et al. 2013

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We present the experimental and theoretical study of correlation effects in epitaxial SrRuO 3 thin films. Experimentally, we have performed resonant ultraviolet photoemission spectroscopy (UPS) and angle-resolved hard x-ray photoemission spectroscopy (HAXPES) measurements. For resonant UPS, the two methods, Fanoprofile fitting of constant initial state spectra and the energy distribution curves equidistant difference spectra, were used to extract Ru 4d partial spectral weight (PSW) in the valence band. We find Ru 4d PSW possessing a clearly pronounced coherent peak at the Fermi level together with angle-resolved HAXPES spectra demonstrating no difference in surface and bulk electronic structure. From comparison of experimental data with theoretical calculations done at density functional theory level, we conclude that SrRuO 3 is a weakly correlated material and electronic structure of it can be consistently described employing first-principles approaches.

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Section: Introductionmentioning

confidence: 59%

Ab initioand photoemission study of correlation effects in SrRuO3thin films

et al. 2013

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“…Bulk SrRuO 3 . The moderately correlated electronic structure of bulk SRO was successfully captured in both many-body perturbation theory [42] and realistic DMFT calculations [43,44]. Also DFT calculations correctly predict that SRO is an itinerant ferromagnet with a moment ranging from 1.5 to 1.6µ B [8,45]; similar moments have also been obtained within DFT+DMFT [44,46].…”

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confidence: 68%

Route to room-temperature ferromagnetic ultrathinSrRuO3films

Zhong

Tomczak

et al. 2015

Phys. Rev. B

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Experimental efforts to stabilize ferromagnetism in ultrathin films of transition metal oxides have so far failed, despite expectations based on density functional theory (DFT) and DFT+U. Here, we investigate one of the most promising materials, SrRuO3, and include correlation effects beyond DFT by means of dynamical mean field theory. In agreement with experiment we find an intrinsic thickness limitation for metallic ferromagnetism in SrRuO3 thin films. Indeed, we demonstrate that the realization of ultrathin ferromagnetic films is out of reach of standard thin-film techniques. Proposing charge carrier doping as a new route to manipulate thin films, we predict room temperature ferromagnetism in electron-doped SrRuO3 ultra thin films.

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“…Calculations with the GW approximation predicted instead that there is a band gap in the spin-up channel at the Fermi level [79], suggesting that orthorhombic SrRuO 3 is a half metal, but this has not been confirmed experimentally.…”

Section: Orthorhombic Srruomentioning

confidence: 97%

First-principles study of the lattice dynamical properties of strontium ruthenate

Miao

Bristowe

et al. 2013

J. Phys.: Condens. Matter

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By means of first-principles calculations, various properties of SrRuO3 are investigated, focusing on its lattice dynamical properties. Despite having a Goldschmidt tolerance factor very close to 1, the phonon dispersion curves of the high-temperature cubic phase of SrRuO3 show strong antiferrodistortive instabilities. The energetics of metastable phases with different tilt patterns are discussed, concluding that the coupling of oxygen rotation modes with anti-polar Sr motion plays a key role in stabilizing the Pnma phase with respect to alternative rotation patterns. Our systematic analysis confirms previous expectations and contributes to rationalizing better why many ABO3 perovskites, including metallic compounds, exhibit an orthorhombic ground state. The zone-center phonon modes of the Pnma phase have been computed, from which we propose partial reassignment of available experimental data. The full dispersion curves have also been obtained, constituting benchmark results for the interpretation of future measurements and providing access to thermodynamical properties.

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Electron correlation in Sr(Ca)RuO3 by GWA and LSDA+U

Cited by 10 publications

References 68 publications

Ab initioand photoemission study of correlation effects in SrRuO3thin films

Ab initioand photoemission study of correlation effects in SrRuO3thin films

Route to room-temperature ferromagnetic ultrathinSrRuO3films

First-principles study of the lattice dynamical properties of strontium ruthenate

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