Related papers: Electronic Structure of Lanthanide Scandates
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
We present density functional theory (DFT) calculations and a full set of X-ray spectra (resonant inelastic X-ray scattering and X-ray photoelectron spectra) measurements of single crystal CaFe2As2. The experimental valence band spectra are…
GdN bulk is studied with the local density approximation, on the Hartree-Fock level, and on the level of the hybrid functional B3LYP. A local basis set formalism is used, as implemented in the present CRYSTAL06 release. It is demonstrated…
The magnetic, electronic, and optical properties of rare earth-oxides are directly influenced by the valency of the metallic cation. With the development of next generation electron energy-loss spectrometers, high-energy lanthanide fine…
The electronic structure of the quasi-lowdimensional vanadium sulfide \bavs3 is investigated for the different phases above the magnetic ordering temperature. By means of density functional theory and its combination with dynamical-mean…
The structural and electronic properties of the wurtzite phase of the InAs and GaAs compounds are, for the first time, studied within the framework of Density Functional Theory (DFT). We used the full-potential linearized augmented plane…
The electronic structure of bilayer graphene is investigated from a resonant Raman study using different laser excitation energies. The values of the parameters of the Slonczewski-Weiss-McClure model for graphite are measured experimentally…
Stable structures of layered SnS and SnSe and their associated electronic and vibrational spectra are predicted using first-principles DFT calculations. The calculations show that both materials undergo a phase transformation upon thinning…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
We have calculated the discrete low-energy electronic structure in LaMnO3 originating from the atomic-like states of the strongly correlated 3d4 electronic system occurring in the Mn3+ ion. We take into account very strong intra-atomic…
Here we report the evolution of bulk band structure and surface states in rare earth mono-bismuthides with partially filled f shell. Utilizing synchrotron-based photoemission spectroscopy, we determined the three-dimensional bulk band…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
We have investigated electronic energy band structures and partial density of states of intermetallic compounds $\textit{viz.}$ CrSi, MnSi, FeSi and CoSi, by using density functional theory (DFT). CrSi \& MnSi, FeSi and CoSi have metallic,…
The ground and excited state electronic structure of the molecular photoswitches quadricyclane and norbornadiene is examined qualitatively and quantitatively. A new custom basis set is introduced, optimised for efficient yet accurate…
Compounds of the new materials class LnTAl$_4$X$_2$ (Ln = lanthanide, X = tetrel, T = transition metal) host exotic magnetic phenomena due to geometric frustration induced by their triangular lattice. Complex spin arrangements, magnetic…
Magnetoelectric multiferroic composite of two types of multiferroic (Type I and II) consisting BiFeO3 and TbMnO3 is studied for enhanced magnetic and transport properties. A narrower band gap is estimated from the UV-visible absorption…
The electronic bandstructure and the Fermi surfaces of ferromagnetic CeRh3B2 are calculated by using FLAPW and LSDA+U method. As assuming several kinds of the ground state to describe the 4f electronic state, we propose a fully orbital- and…
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…
Angle-resolved ultraviolet photoemission spectra are interpreted by combining the energetics and spatial properties of the contributing states. One-step calculations are in excellent agreement with new azimuthal experimental data for…