Related papers: Electronic Structure of the Complex Hydride NaAlH4
The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…
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…
We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
Flat band systems in condensed matter physics are intriguing because they can exhibit exotic phases and unconventional properties. In this work, we studied three correlated magnetic systems, Na$_2$BaX(PO$_4$)$_2$ (X = Mn, Co, Ni), and…
We performed a theoretical investigation of the structural and electronic properties of (i) pristine, and (ii) superlattice structures of borophene. In (i), by combining first-principles calculations, based on the density functional theory…
We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as…
A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in…
We present a systematic study of the influence of elastic strain relaxation on the built-in electrostatic potentials and the electronic properties of axial (In,Ga)N/GaN nanowire heterostructures. We employ and evaluate analytical and…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
We report density functional theory calculations on the crystal structure, elastic, lattice dynamics and electronic properties of iso-structural layered monoclinic alkali azides, LiN3 and NaN3. The effect of van der Waals interactions on…
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures,…
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…
We study ground states of a hybrid system consisting of a polymer and an attractive nanowire by means of computer simulations. Depending on structural and energetic properties of the substrate, we find different adsorbed polymer…
The structural, cohesive, electronic and optical properties of mixed SiGe:H quantum dots are studied by Density Functional Theory (DFT) calculations on a representative ensemble of medium size nanoparticles of the form…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
Alkali-doped fullerides A$_n$C$_{60}$ show a remarkably wide range of electronic phases in function of A= Li, Na, K, Rb, Cs and the degree of doping, $n=1-5$. While the presence of strong electron correlations is well established, recent…
Lanthanum hydride LaH$_{10}$ with a sodalitelike clathrate structure was experimentally realized to exhibit a room-temperature superconductivity under megabar pressures. Based on first-principles calculations, we reveal that the metal…
The electronic structure and optical properties of metallic nanoshells are investigated using a jellium model and the Time Dependent Local Density Approximation (TDLDA). An efficient numerical implementation enables applications to…
Folded regions are commonly encountered in a number of hexagonal boron nitride (h-BN) based bulk and nanostructured materials. Two types of structural modifications occur in folded h-BN layers: local curvature at the folded edges and…
We provide a simple scheme for predicting the electronic structure of van-der-Waals bound systems, based on the mere knowledge of the electronic structure of the subunits. We demonstrate this with the example of nano-peapods, consisting of…