Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to 
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 perovskites

Merkel, Maximilian E.; Ederer, Claude

doi:10.1103/physrevb.104.165135

Cited by 7 publications

(2 citation statements)

References 49 publications

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“…As of now, solid_dmft has been successfully used in various peer-reviewed research studies (Beck et al, 2022;Hampel et al, 2019Hampel et al, , 2020Hampel et al, , 2021Merkel & Ederer, 2021;Zhang et al, 2022). We provide releases matching those of the TRIQS library, as well as up-to-date documentation with automatic reference manual and tutorials.…”

Section: Design Principlesmentioning

confidence: 99%

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

Merkel¹,

Carta²,

Beck³

et al. 2022

JOSS

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Strongly correlated systems are a class of materials whose electronic structure is heavily influenced by the effect of electron-electron interactions. In these systems, an effective singleparticle description may not capture the many-body effects accurately. Although density functional theory (DFT) plus dynamical mean-field theory (DMFT) has proven successful in describing strongly correlated electron systems for over two decades, only very recently ready-to-use software packages have begun to become available, with most scientific research carried out by in-house codes developed and used in individual research groups. Given the complexity of the method, there is also the question of whether users should implement the formalism themselves for each problem or whether black-box software, analogous to popular DFT packages, would be beneficial to the community.

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Section: Design Principlesmentioning

confidence: 99%

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

Merkel¹,

Carta²,

Beck³

et al. 2022

JOSS

Self Cite

View full text Add to dashboard Cite

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“…This state is rather surprising, since it retains metallic properties in spite of very large values of U and J, two terms which, individually, would constrain electron mobility. The mechanism which supports the existence of these interaction-resilient metals was understood to be the competition between two strongly correlated insula-tors [9], namely, a high-spin Mott insulator stabilized by large values of U and a chargedisproportionated insulator [16], dubbed "Hund's insulator", favored by J.…”

Section: Introductionmentioning

confidence: 99%

Mimicking Multiorbital Systems with SU(N) Atoms: Hund’s Physics and Beyond

2022

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The physics of many interesting correlated materials can be captured by multiorbital Hubbard models, where conduction electrons feature an additional orbital degree of freedom. The multiorbital characteristic is not a mere complication, but it leads to an immensely richer landscape of physical regimes. One of the key features is the interplay between Hubbard repulsion and Hund’s exchange coupling, which has been shown to lead to orbital-selective correlations and to the existence of correlation-resilient metals (usually called Hund’s metals) defying Mott localization. Here, we show that experimentally available platforms of SU(N)-symmetric ultracold atoms can indeed mimic the rich physics disclosed by multiorbital materials, by exploiting the internal degrees of freedom of multicomponent atoms. We discuss in detail the SU(N) version of interaction-resilient Hund’s metal and some other interesting regimes.

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Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice

et al. 2022

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We employ electronic structure calculations to show that a (111)-oriented (LaMnO3)12∣(SrMnO3)6 superlattice retains a half-metallic ferromagnetic character despite its large thickness. We link this behaviour to the strain and the octahedral connectivity between the layers. This also gives rise to breathing modes, which are coupled to charge and spin oscillations, whose components have a pure eg character. Most interestingly, the magnetisation reaches its maximum value inside the LaMnO3 region and not at the interface, which is fundamentally different from what observed for the (001) orientation. The inter-atomic exchange coupling shows that the magnetic order arises from the double-exchange mechanism, despite competing interactions inside the SrMnO3 region. Finally, the van Vleck distortions and the spin oscillations are crucially affected by the variation of Hund’s exchange and charge doping, which allows us to speculate that our system behaves as a Hund’s metal, creating an interesting connection between manganites and nickelates.

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Charge disproportionation and Hund's insulating behavior in a five-orbital Hubbard model applicable to d4 perovskites

Cited by 7 publications

References 49 publications

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

solid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQS

Mimicking Multiorbital Systems with SU(N) Atoms: Hund’s Physics and Beyond

Persistent half-metallic ferromagnetism in a (111)-oriented manganite superlattice

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