Abstract. Band structure and optical properties of defectChalcopyrite type semiconductor ZnIn2Te4 have been studied by TB-LMTO first principle technique. The optical absorption calculation suggest that ZnIn2Te4 is a direct-gap semiconductor having a band gap of 1.40 eV., which confirms the experimentally measured value. The calculated complex dielectric-function ǫ(E) = ǫ1(E)+ iǫ2(E) reveal dist...

High-resolution resonant inelastic x-ray scattering has been used to determine the momentum dependence of orbital excitations in Mott-insulating LaTiO(3) and YTiO(3) over a wide range of the Brillouin zone. The data are compared to calculations in the framework of lattice-driven and superexchange-driven orbital ordering models. A superexchange model in which the experimentally observed modes ar...

We study the spin-orbit coupling in the whole Brillouin zone for GaAs using both the spsd and sps nearest-neighbor tight-binding models. In the Γ-valley, the spin splitting obtained is in good agreement with experimental data. We then further explicitly present the coefficients of the spin splitting in GaAs L and X valleys. These results are important to the realization of spintronic device and...

Rights: © 2005 American Physical Society (APS). This is the accepted version of the following article: Shim, Jihye & Lee, Eok-Kyun & Lee, Young Joo & Nieminen, Risto M. 2005. Density-functional calculations of defect formation energies using the supercell method: Brillouin-zone sampling. Physical Review B. Volume 71, Issue 24. 245204/1-7. ISSN 1550-235X (electronic). DOI: 10.1103/physrevb.71.24...

Scanning tunneling spectroscopy of p(2 x 2) Cs and Na ordered overlayers on Cu(111) reveals similar line widths of quasi-two-dimensional quantum well states despite largely different binding energies. Detailed calculations show that 50% of the line widths are due to electron-phonon scattering while inelastic electron-electron scattering is negligible. The mechanism of enhanced elastic scatterin...

We propose an experimental scheme to probe the Berry curvature of solids. Our method is sensitive to arbitrary regions of the Brillouin zone and employs only basic optical and terahertz techniques to yield a background-free signal. Using semiconductor quantum wells as a prototypical system, we discuss how to inject Berry curvature macroscopically and probe it in a way that provides information ...

Using density functional theory, we have performed structural relaxations of Rh (111) and Cu (100). To obtain accurate results, these calculations must be converged with respect to all computational approximations. In particular, it is vital to treat Brillouin zone integration with care, taking into account the effect of finite k-point sampling on surface and bulk structural properties. A new m...

We present analytic expressions for the single particle excitation energies of the 8 quasi-particles in the lattice E8 Ising model and demonstrate that all excitations have an extended Brillouin zone which, depending on the excitation, ranges from 0 < P < 4π to 0 < P < 12π. These are compared with exact diagonalizations for systems through size 10 and with the E8 fermionic representations of th...

Angle-resolved photoemission is employed to measure the band structure of TiSe2 in order to clarify the nature of the ( 2 x 2 x 2) charge density wave transition. The results show a very small indirect gap in the normal phase transforming into a larger indirect gap at a different location in the Brillouin zone. Fermi surface topology is irrelevant in this case. Instead, electron-hole coupling t...

The contour integration technique applied to calculate the optical conductivity tensor at finite temperatures in the case of layered systems within the framework of the spin–polarized relativistic screened Korringa–Kohn–Rostoker band structure method is improved from the computational point of view by applying the Gauss– Konrod quadrature for the integrals along the different parts of the conto...