Role of orbital selectivity on crystal structures and electronic states in BiMnO$_3$ and LaMnO$_3$ perovskites

Pascut, Gheorghe Lucian; Haule, Kristjan

doi:10.48550/arxiv.2005.12179

Cited by 5 publications

(5 citation statements)

References 56 publications

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“…Our DFT calculations are also consistent with other DFT calculations performed in the literature and presented only as the density of states [ 10 , 11 , 12 ]. The theoretical methods used in this paper have been successfully applied, so far, to weakly correlated materials [ 47 , 48 , 49 , 50 , 51 , 52 , 53 ] and strongly correlated materials [ 28 , 29 , 30 , 32 , 42 , 54 , 55 , 56 , 57 , 58 , 59 , 60 , 61 ]. The importance of spin-orbit coupling to the physical properties has also been demonstrated for the f electrons [ 29 , 42 , 43 , 44 , 45 , 46 , 60 , 61 ].…”

Section: Discussionmentioning

confidence: 99%

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

et al. 2022

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Multifunctional physical properties are usually a consequence of a rich electronic-structural interplay. To advance our understanding in this direction, we reinvestigate the structural properties of the LaPdSb and CePdSb intermetallic compounds using single-crystal neutron and X-ray diffraction. We establish that both compounds can be described by the non-centrosymmetric space group P63mc, where the Pd/Sb planes are puckered and show ionic order rather than ionic disorder as was previously proposed. In particular, at 300 K, the (h, k, 10)-layer contains diffuse scattering features consistent with the Pd/Sb puckered layers. The experimental results are further rationalized within the framework of DFT and DFT+ embedded DMFT methods, which confirm that a puckered structure is energetically more favorable. We also find strong correspondence between puckering strength and band topology. Namely, strong puckering removes the bands and, consequently, the Fermi surface pockets at the M point. In addition, the Pd-d band character is reduced with puckering strength. Thus, these calculations provide further insights into the microscopic origin of the puckering, especially the correspondence between the band’s character, Fermi surfaces, and the strength of the puckering.

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Section: Discussionmentioning

confidence: 99%

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

et al. 2022

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“…The Mott-insulating localized electrons provide a strong source of spin scattering for the electrons in the metallic orbitals, and so the latter cannot properly conduct electrons 31 . Perhaps the most famous example of such selective Mott states are the colossal magnetoresistive manganites 40,41 , but several other systems were recently studied as potential candidates to harbor such unusal electronic configurations 28,34,35,39 . Due to this large spin scattering, the spectral functions of these paramagnetic states (Fig.…”

Section: Abmentioning

confidence: 99%

Symmetry protected 1D chains in mixed-valence iron oxides

Vasiukov¹,

Khanal²,

Kupenko³

et al. 2022

Preprint

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During the last decade of high-pressure research a whole new series of iron oxides was discovered, like Fe 4 O 5 , Fe 5 O 6 , Fe 7 O 9 etc. [1-6], featuring closely related structures with arrays of one-dimensional (1D) chains of trigonal prisms embedded between slabs of octahedra. Here, we develop a unified approach to the series based on a specific crystallographic generation mechanism which predicts the structures of these oxides and naturally classifies them in terms of the slab cycle.When including magnetic interactions, we show that the 1D chains have a symmetry protection against magnetic perturbations from the iron ions in the slabs, and that the slab size determines the type of magnetic order, which is either ferromagnetic or antiferromagnetic. Dynamical meanfield theory calculations reveal the orbitally selective Mott state of the Fe ions and tendency of conductivity to low-dimensional behavior with particular enhancement along the 1D chains. Across the series, the decoupling of the chains increases, and so with the inherent charge ordering of the slabs, these structures have the potential to allow experimental realization of the model system of coupled 1D wires [7][8][9][10][11]. We point out the possibility to stabilize these compounds in the thin-film form that, together with a wide range of possible ionic substitutions and fact that these compounds are recoverable at ambient pressure, makes them a very promising platform to engineer physical systems with interesting magnetotransport phenomena, as corroborated by the recent discovery of quantum Hall effect in ZrTe 5 [12].

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“…These problems were not encountered in the case of Fe, and therefore seem to be related to having two atomic species present in the cell, one of which is being treated as correlated while the other is not. Note that while this has an effect on lattice dynamics calculations, which involve small atomic displacements, the force implementation works very well for structural optimisation of correlated materials 4,37,38 . Since we were unable to extract the LO and TO mode frequencies, we instead use values of Z * and ∞ from Ref.…”

Section: B Nio and Mnomentioning

confidence: 99%

Efficient lattice dynamics calculations for correlated materials with DFT+DMFT

Koçer,

Haule,

Pascut

et al. 2020

Preprint

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Role of orbital selectivity on crystal structures and electronic states in BiMnO$_3$ and LaMnO$_3$ perovskites

Cited by 5 publications

References 56 publications

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds

Symmetry protected 1D chains in mixed-valence iron oxides

Efficient lattice dynamics calculations for correlated materials with DFT+DMFT

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