arXiv subjects

Efthimios Kaxiras

Publications and source records attributed to Efthimios Kaxiras.

At least 73 records · Page 4Linked to original sources

arXiv2021

Gate-tunable Veselago Interference in a Bipolar Graphene Microcavity

The relativistic charge carriers in monolayer graphene can be manipulated in manners akin to conventional optics (electron-optics): angle-dependent Klein tunneling collimates an electron beam (analogous to a laser), while a Veselago refraction process focuses it (analogous to an optical lens). Both processes have been previously investigated, but the collimation and focusing efficiency have been reported to be relatively low even in state-of-the-art ballistic pn-junction devices. These limitations prevented the realization of more advanced quantum devices based on electron-optical interference, while understanding of the underlying physics remains elusive. Here, we present a novel device architecture of a graphene microcavity defined by carefully-engineered local strain and electrostatic fields. We create a controlled electron-optic interference process at zero magnetic field as a consequence of consecutive Veselago refractions in the microcavity and provide direct experimental evidence through low-temperature electrical transport measurements. The experimentally observed first-, second-, and third-order interference peaks agree quantitatively with the Veselago physics in a microcavity. In addition, we demonstrate decoherence of the interference by an external magnetic field, as the cyclotron radius becomes comparable to the interference length scale. For its application in electron-optics, we utilize Veselago interference to localize uncollimated electrons and characterize its contribution in further improving collimation efficiency. Our work sheds new light on relativistic single-particle physics and provides important technical improvements toward next-generation quantum devices based on the coherent manipulation of electron momentum and trajectory.

cond-mat.mes-hall↗

arXiv2021

Calculating the Hyperfine Tensors for Group-IV Impurity-Vacancy Centers in Diamond: A Hybrid Density-Functional Theory Approach

The hyperfine interaction is an important probe for understanding the structure and symmetry of defects in a semiconductor. Density-functional theory has shown that it can provide useful first-principles predictions for both the hyperfine tensor and the hyperfine constants that arise from it. Recently there has been great interest in using group-IV impurity-vacancy color centers X$V^-$ (where X = Si, Ge, Sn, or Pb and $V$ is a carbon vacancy) for important applications in quantum computing and quantum information science. In this paper, we have calculated the hyperfine tensors for these X$V^-$ color centers using the HSE06 screened Hartree-Fock hybrid exchange-correlation functional with the inclusion of core electron spin polarization. We have compared our results to calculations which only use the PBE exchange-correlation functional without the inclusion of core electron spin polarization and we have found our results are in very good agreement with available experimental results. Finally, we have theoretically shown that these X$V^-$ color centers exhibit a Jahn-Teller distortion which explains the observed anisotropic distribution of the hyperfine constants among the neighboring $^{13}$C nuclear spins.

cond-mat.mtrl-sci↗

arXiv2021

Ferromagnetic helical nodal line and Kane-Mele spin-orbit coupling in kagome metal Fe3Sn2

The two-dimensional kagome lattice hosts Dirac fermions at its Brillouin zone corners K and K', analogous to the honeycomb lattice. In the density functional theory electronic structure of ferromagnetic kagome metal Fe$_3$Sn$_2$, without spin-orbit coupling we identify two energetically split helical nodal lines winding along $z$ in the vicinity of K and K' resulting from the trigonal stacking of the kagome layers. We find that hopping across A-A stacking introduces a layer splitting in energy while that across A-B stacking controls the momentum space amplitude of the helical nodal lines. The effect of spin-orbit coupling is found to resemble that of a Kane-Mele term, where the nodal lines can either be fully gapped to quasi-two-dimensional massive Dirac fermions, or remain gapless at discrete Weyl points depending on the ferromagnetic moment orientation. Aside from numerically establishing Fe$_3$Sn$_2$ as a model Dirac kagome metal, our results provide insights into materials design of topological phases from the lattice point of view, where paradigmatic low dimensional lattice models often find realizations in crystalline materials with three-dimensional stacking.

cond-mat.mtrl-sci↗

arXiv2021

Imprinting Tunable $π$-Magnetism in Graphene Nanoribbons via Edge Extensions

Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused naphtho groups, as recently fabricated via on-surface synthesis. We show that an individual edge extension acts as a spin-$\frac{1}{2}$ center and develops a sizable spin-polarization of the conductance around the band edges. The Heisenberg exchange coupling between a pair of edge extensions is dictated by the position of the second naphtho group in the carbon backbone, thus enabling ferromagnetic, antiferromagnetic, or non-magnetic states. The periodic arrangement of edge extensions yields full spin-polarization at the band extrema, and the accompanying ferromagnetic ground state can be driven into non-magnetic or antiferromagnetic phases through external stimuli. Overall, our work reveals precise tunability of the $π$-magnetism in graphene nanoribbons induced by naphtho groups, thereby establishing these one-dimensional architectures as suitable platforms for logic spintronics.

cond-mat.mes-hall↗

arXiv2021

Geometric origins of topological insulation in twisted layered semiconductors

Twisted bilayers of two-dimensional (2D) materials are proving a fertile ground for investigating strongly correlated electron phases. This is because the moiré pattern introduced by the relative twist between layers introduces long-wavelength effective potentials which lead to electron localization. Here, we develop a generalized continuum model for the electronic structure of moiré patterns, based on first-principles calculations and tailored to capture the physics of twisted bilayer 2D semiconductors. We apply this model to a database of eighteen 2D crystals covering a range of atomic relaxation and electronic structure features. Many of these materials host topologically insulating (TI) moiré bands in a certain range of twist angles, which originate from the competition between triangular and hexagonal moiré patterns, tuned by the twist angle. The topological phases occur in the same range as the maximally flat moiré bands.

cond-mat.mtrl-sci↗

arXiv2020

Correlated Insulating States and Transport Signature of Superconductivity in Twisted Trilayer Graphene Moiré of Moiré Superlattices

Layers of two-dimensional materials stacked with a small twist-angle give rise to beating periodic patterns on a scale much larger than the original lattice, referred to as a moiré superlattice. When the stacking involves more than two layers with independent twist angles between adjacent layers, it generates moiré of moiré superlattices, with multiple length scales that control the system's behavior. Here we demonstrate these effects of a high-order moiré superlattice in twisted trilayer graphene with two consecutive small twist angles. We report correlated insulating states near the half filling of the moiré of moiré superlattice at an extremely low carrier density (~1010 cm-2), near which we also report a zero-resistance transport behavior typically expected in a 2D superconductor. Moreover, the temperature dependence of the measured resistances at full-occupancy (v = -4 and v = 4) states are semi-metallic, distinct from the insulating behavior of twisted bilayer systems, providing the first demonstration of emergent correlated transport behaviors from continuous, non-isolated higher-order moiré flat bands. Our findings shed new insights into the microscopic mechanisms of moiré correlated states and provide the impetus for future studies on this material platform, such as the demonstration of phase coherence and Meissner-like effect.

cond-mat.mes-hall↗

arXiv2020

Moiré metrology of energy landscapes in van der Waals heterostructures

The emerging field of twistronics, which harnesses the twist angle between two-dimensional materials, represents a promising route for the design of quantum materials, as the twist-angle-induced superlattices offer means to control topology and strong correlations. At the small twist limit, and particularly under strain, as atomic relaxation prevails, the emergent moiré superlattice encodes elusive insights into the local interlayer interaction. Here we introduce moiré metrology as a combined experiment-theory framework to probe the stacking energy landscape of bilayer structures at the 0.1 meV/atom scale, outperforming the gold-standard of quantum chemistry. Through studying the shapes of moiré domains with numerous nano-imaging techniques, and correlating with multi-scale modelling, we assess and refine first-principle models for the interlayer interaction. We document the prowess of moiré metrology for three representative twisted systems: bilayer graphene, double bilayer graphene and H-stacked $MoSe_2/WSe_2$. Moiré metrology establishes sought after experimental benchmarks for interlayer interaction, thus enabling accurate modelling of twisted multilayers.

cond-mat.mes-hall↗

arXiv2020

A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon

Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approaches for generating potentials are promising; however neural network training requires large amounts of data, sampled adequately from an often unknown potential energy surface. Here we propose a self-consistent approach that is based on crystal structure prediction formalism and is guided by unsupervised data analysis, to construct an accurate, inexpensive and transferable artificial neural network potential. Using this approach, we construct an interatomic potential for Carbon and demonstrate its ability to reproduce first principles results on elastic and vibrational properties for diamond, graphite and graphene, as well as energy ordering and structural properties of a wide range of crystalline and amorphous phases.

cond-mat.mtrl-sci↗

arXiv2020

Clean 2D superconductivity in a bulk van der Waals superlattice

Advances in low-dimensional superconductivity are often realized through improvements in material quality. Apart from a small group of organic materials, there is a near absence of clean-limit two-dimensional (2D) superconductors, which presents an impediment to the pursuit of numerous long-standing predictions for exotic superconductivity with fragile pairing symmetries. Here, we report the development of a bulk superlattice consisting of the transition metal dichalcogenide (TMD) superconductor 2$H$-niobium disulfide (2$H$-NbS$_2$) and a commensurate block layer that yields dramatically enhanced two-dimensionality, high electronic quality, and clean-limit inorganic 2D superconductivity. The structure of this material may naturally be extended to generate a distinct family of 2D superconductors, topological insulators, and excitonic systems based on TMDs with improved material properties.

cond-mat.supr-con↗

arXiv2020

Twisted Trilayer Graphene: a Precisely Tunable Platform for Correlated Electrons

We introduce twisted trilayer graphene (tTLG) with two independent twist angles as an ideal system for the precise tuning of the electronic interlayer coupling to maximize the effect of correlated behaviors. As established by experiment and theory in the related twisted bilayer graphene system, van Hove singularities (VHS) in the density of states can be used as a proxy of the tendency for correlated behaviors. To explore the evolution of VHS in the twist-angle phase space of tTLG, we present a general low-energy electronic structure model for any pair of twist angles. We show that the basis of the model has infinite dimensions even at a finite energy cutoff and that no Brillouin zone exists even in the continuum limit. Using this model, we demonstrate that the tTLG system exhibits a wide range of magic angles at which VHS merge and the density of states has a sharp peak at the charge-neutrality point through two distinct mechanisms: the incommensurate perturbation of twisted bilayer graphene's flat bands or the equal hybridization between two bilayer moiré superlattices.

cond-mat.mes-hall↗

arXiv2020

Unifying framework for strong and fragile liquids via machine learning: a study of liquid silica

The fragility of a glassforming liquid characterizes how rapidly its relaxation dynamics slow down with cooling. The viscosity of strong liquids follows an Arrhenius law with a temperature-independent barrier height to rearrangements responsible for relaxation, whereas fragile liquids experience a much faster increase in their dynamics, suggesting a barrier height that increases with decreasing temperature. Strong glassformers are typically network glasses, while fragile glassformers are typically molecular or hard-sphere-like. As a result of these differences at the microscopic level, strong and fragile glassformers are usually treated separately from a theoretical point of view. Silica is the archetypal strong glassformer at low temperatures, but also exhibits a mysterious strong-to-fragile crossover at higher temperatures. Here we show that softness, a structure-based machine learned parameter that has previously been applied to fragile glassformers provides a useful description of model liquid silica in the strong and fragile regimes, and through the strong-to-fragile crossover. Just as for fragile glassformers, the relationship between softness and dynamics is invariant and Arrhenius in all regimes, but the average softness changes with temperature. The strong-to-fragile crossover in silica is not due to a sudden, qualitative change in structure, but can be explained by a simple Arrhenius form with a continuously and linearly changing local structure. Our results unify the study of liquid silica under a single simple conceptual picture.

cond-mat.soft↗

arXiv2020

Duality between atomic configurations and Bloch states in twistronic materials

The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moiré pattern, which can alter electronic properties. In this work we introduce a classification of the single-particle electronic structures that can occur in twisted stacks of 2D layers by characterizing them as "moiré molecules" or "moiré crystals". The molecules generate localized electronic states and moiré flat bands, while the crystals are sometimes unconventional and produce electronic banding in the configuration basis. The underpinning of this classification is the duality between interlayer configuration and monolayer Bloch momentum in moiré Hamiltonians. We apply this understanding to diagrams of local electron density in untwisted geometries to produce intuitive and quantitative predictions of twistronic properties. We provide a conceptual introduction to this framework through a one-dimensional model, and then apply it to 2D twisted bilayers of the semi-metal graphene, and of MoS$_2$, a representative material of the transition metal dichalcogenide (TMDC) family of semiconductors. This level of thorough understanding of twistronic phenomena is vital in the search for new material platforms for localized moiré electrons.

cond-mat.mes-hall↗

arXiv2020

Boosting the efficiency of ab initio electron-phonon coupling calculations through dual interpolation

The coupling between electrons and phonons in solids plays a central role in describing many phenomena, including superconductivity and thermoelecric transport. Calculations of this coupling are exceedingly demanding as they necessitate integrations over both the electron and phonon momenta, both of which span the Brillouin zone of the crystal, independently. We present here an ab initio method for efficiently calculating electron-phonon mediated transport properties by dramatically accelerating the computation of the double integrals with a dual interpolation technique that combines maximally localized Wannier functions with symmetry-adapted plane waves. The performance gain in relation to the current state-of-the-art Wannier-Fourier interpolation is approximately 2n_s \times M, where n_s is the number of crystal symmetry operations and M, a number in the range 5 - 60, governs the expansion in star functions. We demonstrate with several examples how our method performs some ab initio calculations involving electron-phonon interactions.

cond-mat.mtrl-sci↗

arXiv2020

The first 100 days: modeling the evolution of the COVID-19 pandemic

A simple analytical model for modeling the evolution of the 2020 COVID-19 pandemic is presented. The model is based on the numerical solution of the widely used Susceptible-Infectious-Removed (SIR) populations model for describing epidemics. We consider an expanded version of the original Kermack-McKendrick model, which includes a decaying value of the parameter $β$ (the effective contact rate) due to externally imposed conditions, to which we refer as the forced-SIR (FSIR) model. We introduce an approximate analytical solution to the differential equations that represent the FSIR model which gives very reasonable fits to real data for a number of countries over a period of 100 days (from the first onset of exponential increase, in China). The proposed model contains 3 adjustable parameters which are obtained by fitting actual data (up to April 28, 2020). We analyze these results to infer the physical meaning of the parameters involved. We use the model to make predictions about the total expected number of infections in each country as well as the date when the number of infections will have reached 99% of this total. We also compare key findings of the model with recently reported results on the high contagiousness and rapid spread of the disease.

q-bio.PE↗

arXiv2020

Moiré of Moiré: Modeling Mechanical Relaxation in Incommensurate Trilayer van der Waals Heterostructures

The incommensurate stacking of multi-layered two-dimensional materials is a challenging problem from a theoretical perspective and an intriguing avenue for manipulating their physical properties. Here we present a multi-scale model to obtain the mechanical relaxation pattern of twisted trilayer van der Waals (vdW) heterostructures with two independent twist angles, a generally incommensurate system without a supercell description. We adopt the configuration space as a natural description of such incommensurate layered materials, based on the local environment of atomic positions, bypassing the need for commensurate approximations. To obtain the relaxation pattern, we perform energy minimization with respect to the relaxation displacement vectors. We use a continuum model in combination with the Generalized Stacking Fault energy to describe the interlayer coupling, obtained from first-principles calculations based on Density Functional Theory. We show that the relaxation patterns of twisted trilayer graphene and $\mathrm{WSe_2}$ are "moiré of moiré", as a result of the incommensurate coupling two bilayer moiré patterns. We also show that, in contrast to the symmetry-preserving in-plane relaxation in twisted bilayers, trilayer relaxation can break the two-fold rotational symmetry about the xy-plane when the two twist angles are equal.

cond-mat.mes-hall↗

arXiv2020

Lithium intercalation in MoS$_2$ bilayers and implications for moiré flat bands

Intercalation of lithium atoms between layers of 2D materials can alter their atomic and electronic structure. We investigate effects of Li intercalation in twisted bilayers of the transition metal dichalcogenide MoS$_2$ through first-principles calculations, tight-binding parameterization based on the Wannier transformation, and analysis of moiré band structures through an effective continuum model. The energetic stability of different intercalation sites for Li between layers of MoS$_2$ are classified according to the local coordination type and the number of vertically aligned Mo atoms, suggesting that the Li atoms will cluster in certain regions of the moiré superlattice. The proximity of a Li atom has a dramatic influence on the interlayer interaction between sulfur atoms, deepening the moiré potential well and leading to better isolation of the flat bands in the energy spectrum. These results point to the usefulness for the use of chemical intercalation as a powerful means for controlling moiré flat-band physics in 2D semiconductors.

cond-mat.mes-hall↗

arXiv2020

How carbon vacancies can affect the properties of group IV color centers in diamond: A study of thermodynamics and kinetics

Recently there has been much interest in using Group IV elements from the Periodic Table to fabricate and study X$V$ color centers in diamond where X = Si, Ge, Sn, or Pb and $V$ is a carbon vacancy. These Group IV color centers have a number of interesting spin and optical properties which could potentially make them better candidates than N$V^-$ centers for important applications in quantum computing and quantum information processing. Unfortunately, the very same ion implantation process that is required to create these X$V$ color centers in diamond necessarily also produces many carbon vacancies ($V_{\rm C}$) which can form complexes with these color centers ($V_{\rm C}-$X$V$) that can dramatically affect the properties of the isolated X$V$ color centers. The main focus of this work is to use density-functional theory (DFT) to study the thermodynamics and kinetics of the formation of these $V_{\rm C}-$X$V$ complexes and to suggest experimental ways to impede this process such as varying the Fermi level of the host diamond material through chemical doping or applying an external electrical bias. We also include a discussion of how the simple presence of many $V_{\rm C}$ can negatively impact the spin coherence times ($T_2$) of Group IV color centers through the presence of acoustic phonons.

cond-mat.mtrl-sci↗

arXiv2020

Effects of Structural Distortions on the Electronic Structure of T-type Transition Metal Dichalcogenides

Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including charge density waves (CDW) in a $\sqrt{13}\times\sqrt{13}$ supercell pattern in TaS$_2$ and TaSe$_2$, and a possible excitonic insulating phase in TiSe$_2$. These properties make the T-TMDCs desirable components of layered heterostructure devices. In order to predict the emergent properties of combinations of different layered materials, one needs simple and accurate models for the constituent layers which can take into account potential effects of lattice mismatch, relaxation, strain, and structural distortion. Previous studies have developed ab initio tight-binding Hamiltonians for H-type TMDCs [arXiv:1709.07510]. Here we extend this work to include T-type TMDCs. We demonstrate the capabilities of our model using three example systems: a 1-dimensional sinusoidal ripple, the 2$\times$2 CDW in TiSe$_2$, and the $\sqrt{13}\times\sqrt{13}$ CDW in TaS$_2$. Using the technique of band unfolding we compare the electronic structure of the distorted crystals to the pristine band structure and find excellent agreement with direct DFT calculations, provided the magnitude of the distortions remains in the linear regime.

cond-mat.mes-hall↗