Related papers: Improved quasiparticle self-consistent electronic …

The geometry of electronic bands in a solid can drastically alter single-particle charge and spin transport. We show here that collective optical excitations arising from Coulomb interactions also exhibit unique signatures of Berry…

The bulk band structure of Bi$_2$Te$_3$ has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density…

The electronic structure of the infinite layer compound CaCuO$_2$ has been calculated with the B3LYP hybrid density functional. The mixing of the Hartree-Fock exchange in the exchange-correlation energy separated the bands crossing Fermi…

We study the electronic excitations near the charge-transfer gap in insulating CuO$_2$ planes, starting from a six-band model which includes $% p_\pi $ and $d_{xy}$ orbitals and Cu-O nearest-neighbor repulsion $U_{pd}$. While the low lying…

The bound electron-hole pairs known as excitons govern the optical properties of insulating solids. While their behavior in equilibrium is well-understood theoretically, the nonequilibrium regime at high excitation densities-where phenomena…

Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…

The energy band structure of excitons is studied in periodic potentials produced by the short-range interaction between the exciton and electrons of Wigner or Moir\'{e} lattices. Treating the exciton as a point-like dipole that interacts…

Optical measurements and first-principles calculations of the band structure and exciton states in direct-gap bulk and few-layer PbI2 indicate that the n = 1 exciton is Frenkel-like in nature in that its energy exhibits a weak dependence on…

Many-body perturbation theory methods, such as the $G_0W_0$ approximation, are able to accurately predict quasiparticle (QP) properties of several classes of materials. However, the calculation of the QP band structure of two-dimensional…

The band structure, intra- and interband scattering processes of the electrons at the surface of a bismuth-bilayer on Bi$_2$Se$_3$ have been experimentally investigated by low-temperature Fourier-transform scanning tunneling spectroscopy.…

Using seven semiconductors/insulators with band gaps covering the range from 1 eV to 10 eV we systematically explore the performance of two different variants of self-consistency associated with famous Hedin's system of equations: the full…

Using first-principles GW plus Bethe-Salpeter equation calculations, we identify anomalously strong excitonic effects in several vacancy-ordered double perovskites Cs2MX6 (M = Ti, Zr; X = I, Br). Giant exciton binding energies about 1 eV…

Band structures for solid rare gases (Ne, Ar) have been calculated using the GW approximation. All electron and pseudopotential ab initio calculations were performed using Gaussian orbital basis sets and the dependence of particle-hole gaps…

The band structure of the cubic spinel compound LiV_2O_4, which has been reported recently to show heavy Fermion behavior, has been calculated within the local-density approximation using a full-potential version of the linear…

We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…

MoTe2 belongs to the semiconducting transition metal dichalcogenide family with some properties differing from the other well-studied members (Mo,W)(S,Se)2. The optical band gap is in the near infrared region and both monolayers and…

The magnetic field dependence of photoabsorption provides direct insights into the band structure of semiconductors. It is perhaps surprising that there is a large discrepancy between electron, hole, and reduced mass reported in the recent…

Bound electron-hole excitonic states are generally not expected to form with charges of negative effective mass. We identify such excitons in a single layer of the semiconductor WSe2, where they give rise to narrow-band upconverted…

Starting from {\it ab-initio} band structure for Na$_x$CoO$_2$, we derive the single-electron energies and the effective tight-binding description for the $t_{2g}$ bands using a projection procedure. We find that due to the presence of the…

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…