相关论文: Surface Reconstructions and Bonding via the Electr…
The real and imaginary parts of the complex refractive index of SixNyHz have been calculated using density functional perturbation theory. Optical spectra for reflectivity, adsorption coefficient, energy-loss function (ELF), and refractive…
Using the fluctuation exchange approximation and a three-orbital model, we study the band renormalization, Fermi surface reconstruction and the superconducting pairing symmetry in the newly-discovered iron-based superconductors. We find…
High resolution angle-resolved photoemission spectroscopy (ARPES) measurements are carried out on CaKFe$_4$As$_4$, KCa$_2$Fe$_4$As$_4$F$_2$ and (Ba$_{0.6}$K$_{0.4}$)Fe$_2$As$_2$ superconductors. Clear evidence of band folding between the…
The electronic structure of the heavy fermion compound CeB6 is probed by resonant inelastic soft X-ray scattering using photon energies across the Ce 3d and 4d absorption edges. The hybridization between the localized 4f orbitals and the…
The weak localization correction and the mesoscopic fluctuations of the polarizability and the capacitance of a small disordered sample are studied systematically in 2D and 3D geometries. While the grand canonical ensemble calculation gives…
We determine the localization threshold in a partially filled and orbitally degenerate model of correlated electrons. Particular emphasis is put on a non-integer band filling, when the system decomposes into the localized and the itinerant…
We present a detailed analysis of the relativistic electronic structure and the momentum dependent spin-polarization of the Tl/Si(111) surface. Our first principle calculations reveal the existence of fully spin-polarized electron pockets…
A computational scheme for the investigation of complex materials with strongly interacting electrons is formulated which is able to treat atomic displacements, and hence structural relaxation, caused by electronic correlations. It combines…
Thin Ge layers deposited on Si(105) form a stable single-domain film structure with large terraces and rebonded-step surface termination, thus realizing an extended and ordered Ge/Si planar hetero-junction. At the coverage of four Ge…
To investigate ferromagnetic semiconductors and insulators, such as the famous EuO, EuS, or CrBr$_3$, we propose a hybridized Kondo-lattice model, where, in addition to the conduction electrons, localized moments (e.g., the $4f$-electrons)…
Electron localization in the Si/Ge heterosystem with Si quantum dots (QDs) was studied by transport and electron spin resonance (ESR) measurements. For Si QD structures grown on Ge(111) substrates, the ESR signal with g-factor…
Electronic states near a square Fermi surface are mapped onto quantum chains. Using boson-fermion duality on the chains, the bosonic part of the interaction is isolated and diagonalized. These interactions destroy Fermi liquid behavior.…
We present results of a photon-free exchange-correlation functional within the local density approximation (pxcLDA) for quantum electrodynamics density functional theory (QEDFT) that efficiently describes the electron density of…
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…
We investigate the localization behavior of electrons in a random lattice which is constructed from a quasi-one-dimensional chain with large coordinate number $Z$ and rewired bonds, resembling the small-world network proposed recently but…
Photoemission spectroscopy is used to investigate the electronic structure of the newly discovered iron-based superconductors LaFeAsO_{1-x}F_x and LaFePO_{1-x}F_x. Line shapes of the Fe 2p core-level spectra suggest an itinerant character…
The spinel cobalt oxide Co3O4 is a magnetic semiconductor containing cobalt ions in Co2+ and Co3+ oxidation states. We have studied the electronic, magnetic and bonding properties of Co3O4 using density functional theory (DFT) at the…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic…
We consider the edge reconstruction of electrons in a two dimensional harmonic trap under a strong magnetic field. In this system the edge reconstruction occurs as a result of competition between electron-electron interaction and confining…
We provide a systematic test of empirical theories of covalent bonding in solids using an exact procedure to invert ab initio cohesive energy curves. By considering multiple structures of the same material, it is possible for the first time…