Related papers: First-principles study on atomic configuration of …
We present a theory for describing the inner structure of the electron bunch in the bubble regime starting from a random distribution of electrons inside the bubble and subsequently minimizing the system's energy. Consequently, we find a…
Amorphous silicon films prepared by electron beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si…
We report on the influence of the chemical composition on the electronic properties of molybdenum oxynitrides thin films grown by reactive sputtering on Si (100) substrates at room temperature. The partial pressure of Ar was fixed at 90 %,…
Structure and electronic properties of two unusual boron clusters obtained by fusion of borozene rings has been studied by means of first principles calculations, based on the generalized-gradient approximation of the density functional…
The conductivity tensor is introduced for the low-dimensional electron systems. Within the particle-in-a-box model and the diagonal response approximation, components of the conductivity tensor for a quasi-homogeneous ultrathin metal film…
The electronic states of isostructural single-component molecular conductors [M(tmdt)2] (M= Ni, Au, and Cu) are theoretically studied. By considering fragments of molecular orbitals as basis functions, we construct a multiorbital model…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
Electronic and magnetic structure of $(100)$ films of K and Cs are calculated within the plane-wave projector augmented wave (PAW) formalism of the density functional theory (DFT) using both local spin density approximation (LSDA) and the…
Using angle-resolved photoemission spectroscopy (ARPES), we studied bulk and surface electronic band structures of narrow-gap semiconductor lead telluride (PbTe) thin films grown by molecular beam epitaxy both perpendicular and parallel to…
Quantum confinement of the perpendicular motion of electrons in single-crystalline metallic superconducting nanofilms splits the conduction band into a series of single-electron subbands. A distinctive feature of such a nanoscale multi-band…
We derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
A combined study of the structural and electronic properties of polycrystalline Pu$_2$C$_3$ is reported based on x-ray diffraction, specific heat, magnetic susceptibility, ${}^{13}$C nuclear magnetic resonance (NMR), and band structure…
The modification of electronic band structures and the subsequent tuning of electrical, optical, and thermal material properties is a central theme in the engineering and fundamental understanding of solid-state systems. In this scenario,…
First-principles density functional calculations reveal that aluminum can form planar chains in zigzag and ladder structures. The most stable one has equilateral triangular geometry with four nearest neighbors; the other stable zigzag…
Recently a variety of $\pi$-conjugated polymers have been developed and essayed for a number of applications such as organic light-emitting diodes, organic field-effect transistors, organic photovoltaics, and sensors. Is central for these…
The electronic structure of nanocrystalline (nc-) TiC/amorphous C nanocomposites has been investigated by soft x-ray absorption and emission spectroscopy. The measured spectra at the Ti 2p and C 1s thresholds of the nanocomposites are…
Topological materials ranging from topological insulators to semimetals host many novel quantum phenomena including quantum spin Hall effect and topological Fermi arcs. Transitions between these topological phases have attracted much…
The performance of organic semiconductor devices is linked to highly-ordered nanostructures of self-assembled molecules and polymers. We employ many-body perturbation theory and study the excited states in bulk compolymers. We discover that…
We theoretically studied the electronic and electrical properties of metallic and semiconducting peapods with encapsulated C_{60} (C_{60}@CNT) as a function of the carbon nanotube (CNT) diameter. For exothermic peapods (CNT diameter > 11.8…