相关论文: Band Unfolding Made Simple

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…

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…

The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…

The strain fields of periodically buckled graphene induce a periodic pseudo-magnetic field (PMF) that modifies the electronic band structure. From the geometry, amplitude, and period of the periodic pseudo-magnetic field, we determine the…

We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…

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…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

When two topologically trivial and nontrivial systems are brought together, a localized energy state is formed at the interface. For crystalline quantum and classical systems, their topology can be determined by studying the eigenmode…

Twisted bilayer systems with discrete magic angles, such as twisted bilayer graphene featuring moir\'{e} superlattices, provide a versatile platform for exploring novel physical properties. Here, we discover a class of superflat bands in…

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 introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…

A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…

Restructuring of electronic spectrum in a buckled silicene monolayer under some applied voltage between its two sublattices and in presence of certain impurity atoms is considered. A special attention is given to formation of localized…

We revisit the problem of surface states in semiconductors with inverted band structures, such as $\alpha$-Sn and HgTe. We unravel the confusion that arose over the past decade regarding the origin of the surface states, their topological…

Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…

A kernel based procedure for correcting experimental data for distortions due to the finite resolution and limited detector acceptance is presented. The unfolding problem is known to be an ill-posed problem that can not be solved without…

We present first-principles many-body calculations of the dielectric constant, quasiparticle band structure, and optical absorption spectrum of monolayer MoS$_2$ using a supercell approach. As the separation between the periodically…

We address the problem of analytically extracting a countable infinity of flat, non-dispersive bands in a periodic array of cells that comprise branching Vicsek geometries of higher and higher generations. Through a geometric construction,…

In this work, we perform ab initio calculations, based on the density functional theory, of the effects on the graphene bilayer when we intercalate carbon atoms between the layers. We use the unit cell of the bilayer to construct larger…

Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…