Linear-response description of superexchange-driven orbital ordering in 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">K</mml:mi><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub><mml:mi>CuF</mml:mi><mml:msub><mml:mrow /><mml:mn>4</mml:mn></mml:msub></mml:math>

Mußhoff, Julian; Zhang, Guoren; Koch, Erik; Pavarini, Eva

doi:10.1103/physrevb.100.045116

Cited by 10 publications

(2 citation statements)

References 37 publications

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“…where G kσ (iν n ) is the DMFT Green function. Decomposing all the products of poles in sums of single poles, this can be recast into [53,176,177,179]…”

Section: Linear Response Functionsmentioning

confidence: 99%

Solving the strong-correlation problem in materials

Pavarini

2021

Riv. Nuovo Cim.

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This article is a short introduction to the modern computational techniques used to tackle the many-body problem in materials. The aim is to present the basic ideas, using simple examples to illustrate strengths and weaknesses of each method. We will start from density-functional theory (DFT) and the Kohn–Sham construction—the standard computational tools for performing electronic structure calculations. Leaving the realm of rigorous density-functional theory, we will discuss the established practice of adopting the Kohn–Sham Hamiltonian as approximate model. After recalling the triumphs of the Kohn–Sham description, we will stress the fundamental reasons of its failure for strongly-correlated compounds, and discuss the strategies adopted to overcome the problem. The article will then focus on the most effective method so far, the DFT+DMFT technique and its extensions. Achievements, open issues and possible future developments will be reviewed. The key differences between dynamical (DFT+DMFT) and static (DFT+U) mean-field methods will be elucidated. In the conclusion, we will assess the apparent dichotomy between first-principles and model-based techniques, emphasizing the common ground that in fact they share.

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“…where G kσ (iν n ) is the DMFT Green function. Decomposing all the products of poles in sums of single poles, this can be recast into [53,176,177,179]…”

Section: Linear Response Functionsmentioning

confidence: 99%

Solving the strong-correlation problem in materials

Pavarini

2021

Riv. Nuovo Cim.

Self Cite

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“…While great advances have been made in both the experimental observation and the theoretical description of orbital ordering [5][6][7][8], the microscopic origin of the processes is still not fully understood. Numerical calculations for these systems are challenging due to the simultaneous presence of electron-electron as well as electron-phonon interactions, which both can effect orbital ordering [9,10]. Therefore, quantum simulations of the corresponding model Hamiltonians could shed light onto the competing mechanisms and the nature of orbitally-ordered phases.…”

Section: Introductionmentioning

confidence: 99%

Orbital ordering of ultracold alkaline-earth atoms in optical lattices

Sotnikov,

Oppong,

Zambrano

et al. 2020

Preprint

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We report on a dynamical mean-field theoretical analysis of emerging low-temperature phases in multicomponent gases of fermionic alkaline-earth(-like) atoms in state-dependent optical lattices. Using the example of 173 Yb atoms, we show that a two-orbital mixture with two nuclear spin components is a promising candidate for studies of not only magnetic but also staggered orbital ordering peculiar to certain solid-state materials. We calculate and study the phase diagram of the full Hamiltonian with parameters similar to existing experiments and reveal an antiferroorbital phase. This long-range-ordered phase is inherently stable, and we analyze the change of local and global observables across the corresponding transition lines, paving the way for experimental observations. Furthermore, we suggest a realistic extension of the system to include and probe a Jahn-Teller source field playing one of the key roles in real crystals.

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Magnetostructural Correlations in a Layered Perovskite: K₂CuF₄ at Large Compression

Pillai,

Upadhyay,

Drapała

et al. 2024

J. Phys. Chem. C

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Through a combination of Raman spectroscopy and synchrotron powder X-ray diffraction measurements supplemented with Density Functional Theory calculations, we unravel the pressure response of K 2 CuF 4 , a prototypical 2D ferromagnetic system. Around 10 GPa sliding of [CuF 4 ] 2− ∞ layers leads to a transition from the Ruddlesden− Popper phase into a Dion−Jacobson-like structure. This transition results in substantial structural and electronic rearrangement within the planes, resulting in a change from 2D ferromagnetism to 1D antiferromagnetism. Further compression induces tilting distortions that result in the transition into a novel P1̅ phase commencing at 15 GPa. The triclinic phase retains the 1D antiferromagnetic character, albeit with an alternating strength of the superexchange interactions. We show that K 2 CuF 4 retains its layered and semiconducting character up to the boundary of its thermodynamic stability.

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Linear-response description of superexchange-driven orbital ordering in K2CuF4

Cited by 10 publications

References 37 publications

Solving the strong-correlation problem in materials

Solving the strong-correlation problem in materials

Orbital ordering of ultracold alkaline-earth atoms in optical lattices

Magnetostructural Correlations in a Layered Perovskite: K₂CuF₄ at Large Compression

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Linear-response description of superexchange-driven orbital ordering in K2CuF4

Cited by 10 publications

References 37 publications

Solving the strong-correlation problem in materials

Solving the strong-correlation problem in materials

Orbital ordering of ultracold alkaline-earth atoms in optical lattices

Magnetostructural Correlations in a Layered Perovskite: K2CuF4 at Large Compression

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Product

Resources

About

Magnetostructural Correlations in a Layered Perovskite: K₂CuF₄ at Large Compression