General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

Amorim, B.

doi:10.1103/physrevb.97.165414

Cited by 11 publications

(14 citation statements)

References 66 publications

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“…This can be understood by supposing the formation of a quasi band structure from the non-uniform distribution of spectral weights over the complex eigenvalue spectrum, as was proposed for incommensurate density wave systems 23 . ARPES directly measures these spectral weights 23,24 . Indeed, we find that the photoemission intensity at the Fermi level is highly localized near the K 1 and K 2 points of the two twisted monolayers from where it disperses away with increasing energy (Fig.…”

Section: Nature Physicsmentioning

confidence: 99%

Observation of flat bands in twisted bilayer graphene

et al. 2020

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Section: Nature Physicsmentioning

confidence: 99%

Observation of flat bands in twisted bilayer graphene

et al. 2020

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“…The emergence of gap openings away from charge neutrality is associated with the intrinsically multiorbital nature of the superconducting state and stems from the nonunitarity of the superconducting matrix in orbital subspace [95,96]. Interestingly, this shows that signatures of the superconducting state can be obtained by analyzing the system away from the chemical potential and could provide powerful spectroscopic signatures [97,98] of the superconducting state.…”

Section: Superconducting Statementioning

confidence: 99%

Electrical band flattening, valley flux, and superconductivity in twisted trilayer graphene

López-Bezanilla

Lado

2020

Phys. Rev. Research

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Twisted graphene multilayers have been demonstrated to yield a versatile playground to engineer controllable electronic states. Here, by combining first-principles calculations and low-energy models, we demonstrate that twisted graphene trilayers provide a tunable system where Van Hove singularities can be controlled electrically. In particular, it is shown that besides the band flattening, bulk valley currents appear, which can be quenched by local chemical dopants. We finally show that in the presence of electronic interactions, a nonuniform superfluid density emerges whose nonuniformity gives rise to spectroscopic signatures in dispersive higher-energy bands. Our results put forward twisted trilayers as a tunable van der Waals heterostructure displaying electrically controllable flat bands and bulk valley currents.

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“…where i runs through all lattice sites and α labels the orbitals. The structure factor is formally given by the Fourier transform of the localised Wannier wavefunctions ωα(r) [86]. The intensity of the response for each band at each k point depends on the specific form of wα (k) and cannot be accurately described without it.…”

Section: (I) Spectral Functionsmentioning

confidence: 99%

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

Anđelković

Covaci

et al. 2020

R. Soc. open sci.

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We present KITE, a general purpose open-source tight-binding software for accurate real-space simulations of electronic structure and quantum transport properties of large-scale molecular and condensed systems with tens of billions of atomic orbitals (N ∼ 10 10 ). KITE's core is written in C++, with a versatile Python-based interface, and is fully optimised for shared memory multi-node CPU architectures, thus scalable, efficient and fast. At the core of KITE is a seamless spectral expansion of lattice Green's functions, which enables large-scale calculations of generic target functions with uniform convergence and fine control over energy resolution. Several functionalities are demonstrated, ranging from simulations of local density of states and photo-emission spectroscopy of disordered materials to large-scale computations of optical conductivity tensors and real-space wave-packet propagation in the presence of magneto-static fields and spin-orbit coupling. On-the-fly calculations of real-space Green's functions are carried out with an efficient domain decomposition technique, allowing KITE to achieve nearly ideal linear scaling in its multi-threading performance. Crystalline defects and disorder, including vacancies, adsorbates and charged impurity centers, can be easily set up with KITE's intuitive interface, paving the way to user-friendly large-scale quantum simulations of equilibrium and nonequilibrium properties of molecules, disordered crystals and heterostructures subject to a variety of perturbations and external conditions. arXiv:1910.05194v1 [cond-mat.mes-hall] 11 Oct 2019 2 IntroductionComputational modelling has become an essential tool in both fundamental and applied research that has propelled the discovery of new materials and their translation into practical applications [1]. The study of condensed phases of matter has benefited from significant advances in electronic structure theory and simulation methodologies. Among these advances are: explicitly correlated wave-function-based techniques achieving sub-chemical accuracy [2], first-principles methods to tackling electronic excitations [3], charge-self-consistent atomistic models for accurate electronic structure calculations [4], and the use of machine learning as means to finding density functionals without solving the Khon-Sham equations [5,6].Semi-empirical atomistic methods are amongst the most simple and effective methods to calculate ground-and excited-state properties of materials [7][8][9][10]. The increasingly popular tight-binding approach [11] has been employed for accurate and fast calculations of total energies and electronic structure in complex materials, including semiconductors [12,13], quantum dots [14] and super-lattices [15,16], and is particularly well-suited for implementation of O(N ) (linear scaling) algorithms for efficient calculations of total energies and forces [17].Accurate tight-binding models have been devised for a plethora of model systems, ranging from metals to ionic materials [18], and shown to correctly p...

show abstract

General theoretical description of angle-resolved photoemission spectroscopy of van der Waals structures

Cited by 11 publications

References 66 publications

Observation of flat bands in twisted bilayer graphene

Observation of flat bands in twisted bilayer graphene

Electrical band flattening, valley flux, and superconductivity in twisted trilayer graphene

KITE: high-performance accurate modelling of electronic structure and response functions of large molecules, disordered crystals and heterostructures

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