Publications

Order by: publication date number of citations

• Comparative analysis of tight-binding models for transition metal dichalcogenides

  Bert Jorissen, Lucian Covaci, Bart Partoens

  SciPost Phys. Core 7, 004 (2024) · published 6 February 2024 | Toggle abstract · pdf

  We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and conduct a thorough comparison of their effectiveness in capturing important electronic properties. Based on these insights, we propose a novel TB model for TMDs designed for enhanced computational efficiency. Utilizing $MoS_2$ as a representative case, we explain why specific models offer a more accurate description. Our primary aim is to assist researchers in choosing the most appropriate TB model for their calculations on TMDs.

• Codebase release 0.0 for DFT2kp

  João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira

  SciPost Phys. Codebases 25-r0.0 (2024) · published 5 February 2024 | Toggle abstract · src

  The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

  1 citation

• DFT2kp: Effective kp models from ab-initio data

  João Victor V. Cassiano, Augusto de Lelis Araújo, Paulo E. Faria Junior, Gerson J. Ferreira

  SciPost Phys. Codebases 25 (2024) · published 5 February 2024 | Toggle abstract · pdf

  The $k\cdot p$ method, combined with group theory, is an efficient approach to obtain the low energy effective Hamiltonians of crystalline materials. Although the Hamiltonian coefficients are written as matrix elements of the generalized momentum operator $\pi= p+ p_{SOC}$ (including spin-orbit coupling corrections), their numerical values must be determined from outside sources, such as experiments or ab initio methods. Here, we develop a code to explicitly calculate the Kane (linear in crystal momentum) and Luttinger (quadratic in crystal momentum) parameters of $k\cdot p$ effective Hamiltonians directly from ab initio wavefunctions provided by Quantum ESPRESSO. Additionally, the code analyzes the symmetry transformations of the wavefunctions to optimize the final Hamiltonian. This is an optional step in the code, where it numerically finds the unitary transformation $U$ that rotates the basis towards an optimal symmetry-adapted representation informed by the user. Throughout the paper, we present the methodology in detail and illustrate the capabilities of the code applying it to a selection of relevant materials. Particularly, we show a "hands-on" example of how to run the code for graphene (with and without spin-orbit coupling). The code is open source and available at https://gitlab.com/dft2kp/dft2kp.

  1 citation

• Classifying irreducible fixed points of five scalar fields in perturbation theory

  Junchen Rong, Slava Rychkov

  SciPost Phys. 16, 040 (2024) · published 1 February 2024 | Toggle abstract · pdf

  Classifying perturbative fixed points near upper critical dimensions plays an important role in understanding the space of conformal field theories and critical phases of matter. In this work, we consider perturbative fixed points of N=5 scalar bosons coupled with quartic interactions preserving an arbitrary subgroup $G\subset O(5)$. We perform an exhaustive algorithmic search over the symmetry groups G which are irreducible and satisfy the Landau condition, so that the fixed point can be reached by fine-tuning a single mass term and there is no need to tune the cubic couplings. We also impose stability of the RG flow in the space of quartic couplings, and reality. We thus prove that there exist no new stable fixed points in d=4-$\epsilon$ dimensions beyond the two known ones: namely the O(5) nvariant fixed point and the Cubic(5) fixed point. This work is a continuation of the classification of such fixed points with N=4 scalars by Toledano, Michel, Toledano and Brézin in 1985 [Phys. Rev. B 31, 7171 (1985)].

• Ideal fracton superfluids

  Jay Armas, Emil Have

  SciPost Phys. 16, 039 (2024) · published 30 January 2024 | Toggle abstract · pdf

  We investigate the thermodynamics of equilibrium thermal states and their near-equilibrium dynamics in systems with fractonic symmetries in arbitrary curved space. By explicitly gauging the fracton algebra we obtain the geometry and gauge fields that field theories with conserved dipole moment couple to. We use the resultant fracton geometry to show that it is not possible to construct an equilibrium partition function for global thermal states unless part of the fractonic symmetries is spontaneously broken. This leads us to introduce two classes of fracton superfluids with conserved energy and momentum, namely $p$-wave and $s$-wave fracton superfluids. The latter phase is an Aristotelian superfluid at ideal order but with a velocity constraint and can be split into two separate regimes: The U(1) fracton superfluid and the pinned $s$-wave superfluid regimes. For each of these classes and regimes we formulate a hydrodynamic expansion and study the resultant modes. We find distinctive features of each of these phases and regimes at ideal order in gradients, without introducing dissipative effects. In particular we note the appearance of a sound mode for $s$-wave fracton superfluids. We show that previous work on fracton hydrodynamics falls into these classes. Finally, we study ultra-dense $p$-wave fracton superfluids with a large kinetic mass in addition to studying the thermodynamics of ideal Aristotelian superfluids.

  1 citation

• A linear algebra-based approach to understanding the relation between the winding number and zero-energy edge states

  Chen-Shen Lee

  SciPost Phys. Core 7, 003 (2024) · published 30 January 2024 | Toggle abstract · pdf

  The one-to-one relation between the winding number and the number of robust zero-energy edge states, known as bulk-boundary correspondence, is a celebrated feature of 1$d$ systems with chiral symmetry. Although this property can be explained by the K-theory, the underlying mechanism remains elusive. Here, we demonstrate that, even without resorting to advanced mathematical techniques, one can prove this correspondence and clearly illustrate the mechanism using only Cauchy's integral and elementary algebra. Furthermore, our approach to proving bulk-boundary correspondence also provides clear insights into a kind of system that doesn't respect chiral symmetry but can have robust left or right zero-energy edge states. In such systems, one can still assign the winding number to characterize these zero-energy edge states.

• $T \overline{T}$-like flows and $3d$ nonlinear supersymmetry

  Christian Ferko, Yangrui Hu, Zejun Huang, Konstantinos Koutrolikos, Gabriele Tartaglino-Mazzucchelli

  SciPost Phys. 16, 038 (2024) · published 29 January 2024 | Toggle abstract · pdf

  We show that the $3d$ Born-Infeld theory can be generated via an irrelevant deformation of the free Maxwell theory. The deforming operator is constructed from the energy-momentum tensor and includes a novel non-analytic contribution that resembles root-$T \ overline{T}$. We find that a similar operator deforms a free scalar into the scalar sector of the Dirac-Born-Infeld action, which describes transverse fluctuations of a D-brane, in any dimension. We also analyse trace flow equations and obtain flows for subtracted models driven by a relevant operator. In $3d$, the irrelevant deformation can be made manifestly supersymmetric by presenting the flow equation in $\mathcal{N} = 1$ superspace, where the deforming operator is built from supercurrents. We demonstrate that two supersymmetric presentations of the D2-brane effective action, the Maxwell-Goldstone multiplet and the tensor-Goldstone multiplet, satisfy superspace flow equations driven by this supercurrent combination. To do this, we derive expressions for the supercurrents in general classes of vector and tensor/scalar models by directly solving the superspace conservation equations and also by coupling to $\mathcal{N} = 1$ supergravity. As both of these multiplets exhibit a second, spontaneously broken supersymmetry, this analysis provides further evidence for a connection between current-squared deformations and nonlinearly realized symmetries.

• Back to the formula - LHC edition

  Anja Butter, Tilman Plehn, Nathalie Soybelman, Johann Brehmer

  SciPost Phys. 16, 037 (2024) · published 29 January 2024 | Toggle abstract · pdf

  While neural networks offer an attractive way to numerically encode functions, actual formulas remain the language of theoretical particle physics. We use symbolic regression trained on matrix-element information to extract, for instance, optimal LHC observables. This way we invert the usual simulation paradigm and extract easily interpretable formulas from complex simulated data. We introduce the method using the effect of a dimension-6 coefficient on associated ZH production. We then validate it for the known case of CP-violation in weak-boson-fusion Higgs production, including detector effects.

  1 citation

• 5d SCFTs and their non-supersymmetric cousins

  Mohammad Akhond, Masazumi Honda, Francesco Mignosa

  SciPost Phys. 16, 036 (2024) · published 29 January 2024 | Toggle abstract · pdf

  We consider generalisations of the recently proposed supersymmetry breaking deformation of the 5d rank-1 $E_1$ superconformal field theory to higher rank. We generalise the arguments to theories which admit a mass deformation leading to gauge theories coupled to matter hypermultiplets at low energies. These theories have a richer space of non-supersymmetric deformations, due to the existence of a larger global symmetry. We show that there is a one-to-one correspondence between the non-SUSY deformations of the gauge theory and their $(p,q)$ 5-brane web. We comment on the (in)stability of these deformations both from the gauge theory and the 5-brane web point of view. UV duality plays a key role in our analysis, fixing the effective Chern-Simons level for the background vector multiplets, together with their complete prepotential. We partially classify super-Yang-Mills theories known to enjoy UV dualities which show a phase transition where different phases are separated by a jump of Chern-Simons levels of both a perturbative and an instantonic global symmetry. When this transition can be reached by turning on a non-supersymmetric deformation of the UV superconformal field theory, it can be a good candidate to host a 5d non-supersymmetric CFT. We also discuss consistency of the proposed phase diagram with the 't Hooft anomalies of the models that we analyse.

• To profile or to marginalize - A SMEFT case study

  Ilaria Brivio, Sebastian Bruggisser, Nina Elmer, Emma Geoffray, Michel Luchmann, Tilman Plehn

  SciPost Phys. 16, 035 (2024) · published 29 January 2024 | Toggle abstract · pdf

  Global SMEFT analyses have become a key interpretation framework for LHC physics, quantifying how well a large set of kinematic measurements agrees with the Standard Model. This agreement is encoded in measured Wilson coefficients and their uncertainties. A technical challenge of global analyses are correlations. We compare, for the first time, results from a profile likelihood and a Bayesian marginalization for a given data set with a comprehensive uncertainty treatment. Using the validated Bayesian framework we analyse a series of new kinematic measurements. For the updated dataset we find and explain differences between the marginalization and profile likelihood treatments.