相关论文: Correlation effects in Co/Cu and Fe/Cr magnetic mu…
Effects of electron correlation on the electronic structure and magnetic properties of the Gd(0001) surface are investigated using of the full-potential linearized augmented plane wave implementation of correlated band theory ("LDA+U"). The…
Fe-based superconductors have drawn much attention during the last decade due to the finding of superconductivity in materials containing the magnetic element, Fe, and the coexistence of superconductivity & magnetism. Extensive study of the…
Band structure of metallic sodium cobaltate Na$_x$CoO$_2$ ($x$=0.33, 0.48, 0.61 0.72) has been investigated by local density approximation+Hubbard $U$ (LDA+$U$) method and within Gutzwiller approximation for the Co-$t_{2g}$ manifold.…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
The electronic structure of the $(2\sqrt{2}\times\sqrt{2})R45^{\circ}$ O/Cu(001) system has been calculated using locally self-consistent, real space multiple scattering technique based on first principles. Oxygen atoms are found to perturb…
We present the results of an ab initio study of magnetic properties of Fe, Co and Ni surfaces. In particular, we discuss their electronic structure and magnetic exchange interactions (Jij), as obtained by means of a combination of density…
Even though organic conductors have complicated crystalline structure with low symmetry and large unit cell, band structure calculations predict multiband quasi-two dimensional electronic structure yielding very simple Fermi surface in most…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
The transmission through a magnetic layer of correlated electrons sandwiched between non-interacting normal-metal leads is studied within model calculations. We consider the linear regime in the framework of the Meir-Wingreen formalism,…
We study the nature of the electronic states in the intermediate band formed by interstitial titanium in silicon. Our single-site description combines effects of electronic correlations, captured by dynamical mean-field theory, and…
The electronic structures of Sr_{14-x}Ca_{x}Cu24O41 are calculated within the local density approximation. Around the Fermi energy there exist quasi-one-dimensional bands originated from the ladder and chain layers. The nearest-neighbor…
We investigate the electronic transport properties of copper-graphene composites using a density-functional framework. Conduction in composites by varying the interface distance of a copper/graphene/copper (Cu/G/Cu) interface models was…
An Fe/Au monatomic multilayer, consisting of alternating single Fe and Au layers, has been studied by means of the self-consistent full-potential linearized augmented plane wave method. We show by total energy minimization that this…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
Electronic structure calculations are presented for KCo$_2$As$_2$ and alloys with KFe$_2$As$_2$ and KRu$_2$As$_2$. These materials show electronic structures characteristic of coherent alloys, with a similar Fermi surface structure to that…
The magnetization distribution, its energetic characterization by the interlayer coupling constants and lattice dynamics of (001)-oriented Fe/Pt multilayers are investigated using density functional theory combined with the direct method to…
We study the Fermi level structure of (2+1)-dimensional strongly interacting electron systems in external magnetic field using the AdS/CFT correspondence. The gravity dual of a finite density fermion system is a Dirac field in the…
We combine density functional theory and scanning tunneling microscopy to study the proximity effects between a bulk Ru(0001) superconductor and an atomically thin overlayer of Co. We have identified that the Co monolayer can grow in two…
We examine the effects of electron-electron interactions on transport between edge states in a multilayer integer quantum Hall system. The edge states of such a system, coupled by interlayer tunneling, form a two-dimensional, chiral metal…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…