Related papers: Electronic structure of CrN: A comparison between …
We consider a single-level quantum dot coupled to two leads which are ferromagnetic in general. Apart from tunneling processes conserving electron spin, we also include processes associated with spin-flip of tunneling electrons, which…
The LSDA+U approach to density functional theory is carefully reanalyzed. Its possible link to single-particle Green's function theory is occasionally discussed. A simple and elegant derivation of the important sum rules for the on-site…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
We theoretically investigate the electromagnetic response of a novel class of multi-layered metamaterials obtained by alternating graphene sheets and dielectric layers, the whole structure not exhibiting a plane of reflection symmetry along…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
We review a recent proposal of a first principles approach to the electronic structure of materials with strong electronic correlations. The scheme combines the GW method with dynamical mean field theory, which enables one to treat strong…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…
The correlation calculation of the electronic structure of PbH is carried out with the Generalized Relativistic Effective Core Potential (GRECP) and MultiReference single- and Double-excitation Configuration Interaction (MRD-CI) methods.…
The electronic, magnetic and transport properties of Fe intercalated 2H-TaS$_2$ have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The non-stoichiometry and disorder in the system has been accounted for using the…
PbPdO$_2$, a ternary compound containing the lone-pair active ion Pb$^{2+}$ and the square-planar d$^8$ Pd$^{2+}$ ion, has attracted recent interest because of the suggestion that its electronic structure, calculated within density…
We propose a scheme of spin transistor using a $T$-shaped structure with local Rashba interaction. A wide antiresonance energy gap appears due to the interplay of two types of interference, the Fano-Rashba interference and the structure…
The structural and electronic properties of new structural cubic (GaN)$_1$/(ZnO)$_1$ superlattice have been investigated using two different theoretical techniques: the full potential-linearized augmented plane wave (FP-LAPW) method and the…
We study a two dimensional system of electrons with Rashba coupling in the constant magnetic field $B$ and confining potential. We algebraically diagonalize the corresponding Hamiltonian to end up with the solutions of the energy spectrum.…
Atoms under pressure undergo a series of processes and modification of its electronic structure. Examples are the spontaneous ionization, stabilization of excited-state configurations that result in a level-crossing with the ground state of…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…
We show an $\textit{ab initio}$ construction of the energy density functional (EDF) for electron systems using the functional renormalization group. The correlation energies of the homogeneous electron gas given in our framework reproduce…
We construct a three-dimensional second-order topological insulator with gapless helical hinge states from an array of weakly tunnel-coupled Rashba nanowires. For suitably chosen interwire tunnelings, we demonstrate that the system has a…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
A first-principles electronic structure study of orthorhombic, monoclinic and rhombohedral LiMnO$_{2}$ has been carried out using the full-potential linearized augmented plane-wave method. The exchange and correlations have been treated…