Related papers: On the electronic structure of CaCuO2 and SrCuO2
The conducting quasi-two dimensional electron system (q2DES) formed at the interface between LaAlO3 and SrTiO3 band insulators is confronting the condensed matter physics community with new paradigms. While the mechanism for the formation…
By means of low-temperature scanning tunneling microscopy, we report on the electronic structures of BiO and SrO planes of Bi2Sr2CuO6+{\delta} (Bi-2201) superconductor prepared by argon-ion bombardment and annealing. Depending on post…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
We calculate the band structures of kesterite and stannite Cu2ZnSnS4 and Cu2ZnSnSe4, using a state-of-the-art self-consistent GW approach. Our accurate quasiparticle states allow to discuss: the dependence of the gap on the anion…
The electronic structure of heavily overdoped Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ is investigated by angle-resolved photoemission spectroscopy. The long-sought bilayer band splitting in this two-plane system is observed in both normal and…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
We have investigated the electronic structure of the zigzag ladder (chain) compound SrCuO2 combining polarized optical absorption, reflection, photoreflectance and pseudo-dielectric function measurements with the model calculations. These…
Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons…
We present a symmetry-based calculation of the electronic structure of a compound semiconductor quantum dot (QD) in the sp^3s* tight-binding model including the spin-orbit interaction. The Hamiltonian matrix is diagonalized exactly for CdTe…
We present a careful recasting of first-principles band structure calculations for MgB2 in a non-orthogonal sp-tight-binding (TB) basis. Our TB results almost exactly reproduce our full potential linearized augmented plane wave results for…
The effects of structural supermodulation with the period $\lambda \approx26$ \AA \ along the $b$-axis of Bi$_2$Sr$_2$CaCu$_2$O$_{8+\delta}$ have been observed in photoemission studies from the early days as the presence of diffraction…
We present angle-resolved photoelectron spectroscopy data probing the electronic structure of the Nd-substituted high-$T_c$ cuprate La$_{1.48}$Nd$_{0.4}$Sr$_{0.12}$CuO$_4$ (Nd-LSCO). Data have been acquired at low and high photon energies,…
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…
Quaternary chalcogenide compositions have been broadly explored due to their promising potential for various optoelectronic applications. The band structure, density of states and optical properties of CuZn2InS4 and CuZn2GaS4 for kesterite…
First-principles FLAPW-GGA band structure calculations were employed to examine the structural, electronic properties and the chemical bonding picture for four ZrCuSiAs-like Th-based quaternary pnictide oxides ThCuPO, ThCuAsO, ThAgPO, and…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
The low-energy electronic structure of the trilayer cuprate superconductor Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+\delta}$ near optimal doping is investigated by angle-resolved photoemission spectroscopy. The normal state quasiparticle dispersion…
The electronic structure of Na2Ti2Sb2O, a parent compound of the newly discovered titanium-based oxypnictide superconductors, is studied by photon energy and polarization dependent angle-resolved photoemission spectroscopy (ARPES). The…
We present detailed first-principles calculations for the normal state electronic properties of the high T$_C$ superconductor Bi$_2$Sr$_2$CaCu$_2$O$_8$, by means of the linearized augmented plane wave (LAPW) method within the framework of…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…