Related papers: Band structure diagram paths based on crystallogra…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
Angle-resolved photoelectron spectroscopy is an extremely powerful probe of materials to access the occupied electronic structure with energy and momentum resolution. However, it remains blind to those dynamic states above the Fermi level…
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 investigate two-dimensional trilayered quantum systems with multi-orbital conduction bands by focusing on the role played by the layer degree of freedom in setting the character of nodal line semimetals. The layer index can label the…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
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…
Surface hopping has seen great success in describing molecular phenomena where electronic excitations tend to be localized, but its application to materials with band-like electronic properties has remained limited. Here, we derive a…
Reduced Bloch mode expansion is presented for fast periodic media band structure calculations. The expansion employs a natural basis composed of a selected reduced set of Bloch eigenfunctions. The reduced basis is selected within the…
The electronic band structure of a liquid metal was investigated by measuring precisely the evolution of angle-resolved photoelectron spectra during the melting of a Pb monolayer on a Si(111) surface. We found that the liquid monolayer…
Recent high-pressure x-ray diffraction studies of alkali metals revealed unusual complex structures that follow the body-centered and face-centered cubic structures on compression. The structural sequence of potassium under compression to 1…
Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band…
We performed angle-resolved photoelectron spectroscopy of the Bi(111) surface to demonstrate that this surface support edge states of non-trivial topology. Along the $\bar{\Gamma}\bar{M}$-direction of the surface Brillouin zone, a…
Dispersion relation reflects the dependence of wave frequency on its wave vector when the wave passes through certain material. It demonstrates the properties of this material and thus it is critical. However, dispersion relation…
Calculations of properties of materials require performing numerical integrals over the Brillouin zone (BZ). Integration points in density functional theory codes are uniformly spread over the BZ (despite integration error being…
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing…
We investigate the electronic structure of the c(4 x 2) reconstructed Ge(001) surface using band structure calculations based on density functional theory and the generalized gradient approximation. In particular, we take into account the…
Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing…
Atomic-scale variations in semiconductor heterostructures, arising from strain, interfaces, and compositional modulation, strongly influence electronic band dispersion but remain difficult to probe and compare using first-principles methods…