Related papers: A general group theoretical method to unfold band …
We describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
In this paper, a new method based on Greens function theory and Fourier transform analysis has been proposed for calculating band structure with high accuracy and low processing time. This method utilizes sampling of potential energy in…
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as an example, we first show that the conventional unfolding…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a…
The k-projection method provides an approach to separate the contributions from different constituents in heterostructure systems and can act as an aid to connect the results of experiments and calculations. We show that the technique can…
We present a general diagrammatic approach to the construction of efficient algorithms for computing the Fourier transform of a function on a finite group. By extending work which connects Bratteli diagrams to the construction of Fast…
Accurate geometric decoding of moir\'{e} bilayers from imaging is essential for engineering quantum systems. Existing schemes, limited by identity or aligned assumptions requiring diagonal beating-to-moir\'e transformations, do not apply to…
We present a short review of the group-geometric approach to supergravity theories, from the point of view of recent developments. The central idea is the unification of usual diffeomorphisms, gauge symmetries and supersymmetries into…
While the methodology of band structure unfolding has appeared in several publications, the original derivations of the unfolding formulas can be considerably simplified by using the $k$-projection method. In this work, more transparent…
Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses…
In comparing the behavior of an energy spectrum to the predictions of random matrix theory one must transform the spectrum such that the averaged level spacing is constant, a procedure known as unfolding. Once energy spectrums belong to an…
We adapt ``string-inspired'' worldline techniques to one-loop calculations on orbifolds, in particular on the $S^1/Z_2$ orbifold. Our method also allows for the treatment of brane-localized terms, or bulk-brane couplings. For demonstration,…
We combine space group representation theory together with scanning of closed subdomains of the Brillouin zone with Wilson loops to algebraically determine global band structure topology. Considering space group #19 as a case study, we show…
Using a computationally inexpensive frozen phonon approach we have developed a technique which can be used to screen large unit cell materials and systems for enhanced superconducting critical temperatures. The method requires only density…
Band engineering in twisted bilayers of the five generic two-dimensional Bravais networks is demonstrated. We first derive symmetry-based constraints on the interlayer coupling, which helps us to predict and understand the shape of the…
The Closed Cluster method (CC method) is applied to find solutions for various calculation problems of the energy band structure of graphene. The essence of the CC method consists in the addition of closing bonds between edge atoms to the…
We present a new method for renormalisation group improvement of the effective potential of a quantum field theory with an arbitrary number of scalar fields. The method amounts to solving the renormalisation group equation for the effective…
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…
We study the behaviour of total-energy supercell calculations for dipolar molecules and charged clusters. Using a cutoff Coulomb interaction within the framework of a plane-wave basis set formalism, with all other aspects of the method…