Erratum: LDA<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:math>DMFT study of Ru-based perovskite SrRuO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>and CaRuO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow /><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mm

Jakobi, Eberhard; Kanungo, Sudipta; Sarkar, Soumyajit; Schmitt, Sebastian; Saha‐Dasgupta, Tanusri

doi:10.1103/physrevb.83.079902

Cited by 13 publications

(25 citation statements)

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“…There are several studies, mostly theoretical, on understanding the magnetic ground state of CaRuO 3 101120262728. This is mainly because in bulk form it lacks any magnetic order whereas its magnetic analog SrRuO 3 exhibits long range FM order.…”

Section: Discussionmentioning

confidence: 99%

Ferromagnetic CaRuO3

Tripathi

Rana

Kumar

et al. 2014

Sci Rep

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The non-magnetic and non-Fermi-liquid CaRuO3 is the iso-structural analog of the ferromagnetic (FM) and Fermi-liquid SrRuO3. We show that an FM order in the orthorhombic CaRuO3 can be established by the means of tensile epitaxial strain. The structural and magnetic property correlations in the CaRuO3 films formed on SrTiO3 (100) substrate establish a scaling relation between the FM moment and the tensile strain. The strain dependent crossover from non-magnetic to FM CaRuO3 was observed to be associated with switching of non-Fermi liquid to Fermi-liquid behavior. The intrinsic nature of this strain-induced FM order manifests in the Hall resistivity too; the anomalous Hall component realizes in FM tensile-strained CaRuO3 films on SrTiO3 (100) whereas the non-magnetic compressive-strained films on LaAlO3 (100) exhibit only the ordinary Hall effect. These observations of an elusive FM order are consistent with the theoretical predictions of scaling of the tensile epitaxial strain and the magnetic order in tensile CaRuO3. We further establish that the tensile strain is more efficient than the chemical route to induce FM order in CaRuO3.

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Section: Discussionmentioning

confidence: 99%

Ferromagnetic CaRuO3

Tripathi

Rana

Kumar

et al. 2014

Sci Rep

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“…9) indicates that it is related to the dynamic aspects of Ru-4d correlation hybridized with O-2p as in the case of Zhang-Rice band in cuprates. Also, regarding the half-metallic band structure, DMFT calculations do not seem to give a consistent prediction [91,93]. These issues that is likely related to the intrinsic parameter dependency require further investigations.…”

Section: B Electronic Structure Of Cubic Srruo3mentioning

confidence: 92%

“…As for the DMFT calculations, several different choices of U and J have been made as in the case of SRO214. In terms of U eff =U − J, it ranges from 1.75 to 2.4 eV [59,91,92].…”

Section: B Electronic Structure Of Cubic Srruo3mentioning

confidence: 99%

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Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3

et al. 2016

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Using quasiparticle self-consistent GW calculations, we re-examined the electronic structure of Sr2RuO4 and SrRuO3. Our calculations show that the correlation effects beyond the conventional LDA (local density approximation) and GGA (generalized gradient approximation) are reasonably well captured by QSGW self-energy without any ad hoc parameter or any ambiguity related to the double-counting and the downfolding issues. While the spectral weight transfer to the lower and upper Hubbard band is not observed, the noticeable bandwidth reduction and effective mass enhancement are obtained. Important features in the electronic structures that have been debated over the last decades such as the photoemission spectra at around −3 eV in Sr2RuO4 and the halfmetallicity for SrRuO3 are discussed in the light of our QSGW results and in comparison with the previous studies. The promising aspects of QSGW are highlighted as the first-principles calculation method to describe the moderately correlated 4d transition metal oxides along with its limitations.

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“…Numerous forms of magnetic order of strongly correlated electron systems have been studied intensively by DMFT-based techniques in basic models [30][31][32][33] and materials ranging from oxides of 3d [34,35], 4d [36][37][38] or 5d [39] elements, pnictides [40,41] all the way to elemental metals [42,43]. Apart from superconductivity in the attractive [44][45][46][47][48][49][50] and multiband [51][52][53][54] Hubbard models DMFT investigations of longrange ordered states other than magnetically ordered phases are rare.…”

Section: Methodsmentioning

confidence: 99%

LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

Kuneš

Leonov

Augustinský

et al. 2017

Eur. Phys. J. Spec. Top.

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Abstract. Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the linear response characteristics, or by simulating the ordered phases of the materials under investigation. We developed the necessary tools within the dynamical mean-field theory (DMFT) to search for electronic instabilities in materials close to spin-state crossovers and to analyze the properties of the corresponding ordered states. This investigation, motivated by the physics of LaCoO 3, led to a discovery of condensation of spinful excitons in the two-orbital Hubbard model with a surprisingly rich phase diagram. The results are reviewed in the first part of the article. Electronic correlations can also be the driving force behind structural transformations of materials. To be able to investigate correlation-induced phase instabilities we developed and implemented a formalism for the computation of total energies and forces within a fully charge self-consistent combination of density functional theory and DMFT. Applications of this scheme to the study of structural instabilities of selected correlated electron materials such as Fe and FeSe are reviewed in the second part of the paper.

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Erratum: LDA+DMFT study of Ru-based perovskite SrRuO3and CaRuO3

Cited by 13 publications

References 0 publications

Ferromagnetic CaRuO3

Ferromagnetic CaRuO3

Quasiparticle self-consistent GW calculation of Sr2RuO4 and SrRuO3

LDA+DMFT approach to ordering phenomena and the structural stability of correlated materials

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