相关论文: Electronic Band Structures of Pristine and Chemica…

We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…

Two-dimensional (2D) materials may exhibit intriguing band structure features (e.g., Dirac points), that lay far away from the Fermi level. They are, thus, not usable in applications. The semiconducting 2D material PC6 has two Dirac cones…

Intense light-matter interactions have revolutionized our ability to probe and manipulate quantum systems at sub-femtosecond time scales, opening routes to all-optical control of electronic currents in solids at petahertz rates. Such…

The atomic and band structures of the (6,0) zigzag carbon nanotube at its axial elongation are calculated by semiempirical molecular orbital and by tight-binding methods. The ground state of the nanotube is found to have a Kekule structure…

We consider theoretically the electronic structure of quasi-two and quasi-one-dimensional heterostructures comprised of III-V and II-VI semiconductors such as InAs/GaInSb and HgCdTe. We show that not only a Dirac-like dispersion exists in…

The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…

The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…

We consider quantum wire arrays consisting of GaAs rods embedded in Al$_{x}$Ga$_{1-x}$As and disposed in sites of a square or triangular lattice. The electronic and hole spectra around the conduction band bottom and the valence band top are…

We present atomistic calculations on structural and electronic properties of twisted double bilayer graphene (TDBG) consisting of two sets of rotationally misaligned Bernal-stacked bilayer graphene. Obtained equilibrium atomic structures…

We present a study of molecular crystals, focused on the effect of nuclear quantum motion and anharmonicity on their electronic properties. We consider a system composed of relatively rigid molecules, a diamondoid crystal, and one composed…

The electronic structure of Cr$_{1/3}$NbSe$_2$ is studied via optical spectroscopy. We observe two low-energy interband transitions in the paramagnetic phase, which split into four peaks as the compound enters the ferromagnetic state. The…

We report on a theoretical study of the electronic structures of the [111]-oriented, free-standing, zincblende InAs and InP nanowires with hexagonal cross sections by means of an atomistic $sp^{3}s^{*} $, spin-orbit interaction included,…

The suitability of Ti as a band gap modifier for $\alpha$-Ga$_2$O$_3$ was investigated, taking advantage of the isostructural {\alpha}-phases and high band gap difference between Ti$_2$O$_3$ and Ga$_2$O$_3$. Films of Ti:Ga$_2$O$_3$, with a…

We have carried out detailed high resolution ARPES measurements and band structure calculations to study the electronic structure of CaMnSb$_{2}$. The observed Fermi surface mainly consists of one hole pocket around ${\Gamma}$ point and one…

An incommensurate modulated structure was found recently in a light group V element phosphorous in the phase P-IV stable in the pressure range 107-137 GPa. We consider configurations of the Brillouin zone and Fermi sphere within a…

We study constraints on time variation of the fine structure constant alpha from cosmic microwave background (CMB) taking into account simultaneous change in alpha and the electron mass m_e which might be implied in unification theories. We…

A systematic study of the electronic properties of single layer Sb (antimonene) nanoribbons is presented. By using a 6-orbital tight-binding Hamiltonian, we study the electronic band structure of finite ribbons with zigzag or armchair…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

We have calculated the electronic band structure of the (100) surface of the III--V zinc blende semiconductor compounds, using the standard tight binding method and the surface Green's function matching method. We have found that the…

Bilayer graphene nanoribbon with zigzag edge is investigated with the tight binding model. Two stacking structures, alpha and beta, are considered. The band splitting is seen in the alpha structure, while the splitting in the wave number…