相关论文: The Electronic Structure of Europium Chalcogenides…

The electronic structure of the rare earth nitrides is studied systematically using the {\it ab-initio} self-interaction corrected local-spin-density approximation (SIC-LSD). This approach allows both a localised description of the rare…

We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane wave method in the local-density approximation. The…

The electronic structures of SmX (X=N, P, As, Sb, Bi, O, S, Se, Te, Po)compounds are calculated using the self-interaction corrected local-spin density approximation. The Sm ion is described with either five or six localized $f$-electrons…

The self-interaction corrected (SIC) local spin-density approximation (LSD) is used to investigate the groundstate valency configuration of the actinide ions in the actinide mono-carbides, AC (A = U, Np, Pu, Am, Cm), and the actinide…

Resonant elastic X-ray scattering (REXS) at the Eu $M_5$ edge reveals an antiferromagnetic structure in layered EuCd$_2$Sb$_2$ at temperatures below $T_\textrm{N}$ = 7.4 K with a magnetic propagation vector of $(0,0,1/2)$ and spins in the…

The electronic structure of plutonium metal and its compounds pose a grand challenge for a fundamental understanding of the Pu-5$f$ electron character. For 30 years the plutonium chalcogenides have been especially challenging, and multiple…

The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…

This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…

The interaction between localized f and itinerant conduction electrons is crucial in the electronic properties of heavy fermion and valence fluctuating compounds. Using high-resolution angle-resolved photoemission spectroscopy, we…

We propose a structural model that treats in a unified fashion both the atomic motions and electronic excitations in quenched melts of pnictide and chalcogenide semiconductors. In Part I (submitted to J. Chem. Phys.), we argued these…

A computational study of the electronic structure and magnetic properties of Gd-pnictides is reported. The calculations were performed using a full-potential linear muffin-tin orbital (LMTO) method within the so-called LSDA+U approach,…

Employing first-principle electronic structure calculations, we study the magnetic and electronic properties of the XY (X= Mg, Ca, Sr and Y= N, P, As, Sb) compounds crystallizing in the zincblende structure. The Ca and Sr alkaline-earth…

We apply the self-interaction corrected local spin density %(SIC-LSD) approximation to study the electronic structure and magnetic properties of the spinel ferrites MnFe$_{2}$O$_{4}$, Fe$_{3}$O$_{4}$, CoFe$_{2}$O$_{4}$, and…

The distribution of valence electrons in metals usually follows the symmetry of an ionic lattice. Modulations of this distribution often occur when those electrons are not stable with respect to a new electronic order, such as spin or…

We present results of an ab-initio study of the electronic structure of 140 rare earth compounds. Specifically we predict an electronic phase diagram of the entire range of rare earth monopnictides and monochalcogenides, composed of…

In this work we examine critically the electronic structure of the rare-earth elements by use of the so-called Hubbard I approximation. From the theoretical side all measured features of both occupied and unoccupied states are reproduced,…

Cerium, in which the 4$f$ valence electrons live at the brink between localized and itinerant characters, exhibits varying crystal structures and therefore anomalous physical properties with respect to temperature and pressure.…

In order to unveil the 4f electronic structures in cerium monopnictides (CeX, where X = N, P, As, Sb, and Bi), we employed a state-of-the-art first-principles many-body approach, namely the density functional theory in combination with the…

GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…

The electronic structures, charge and spin dynamics of the cobalt pnictide compounds ACo2As2 (A=Ba, Sr, Ca) in the paramagnetic state are investigated by using density functional theory combined with dynamical mean-field theory. In contrast…