Related papers: First-principles study on atomic configuration of …
Li4C60, one of the best representatives of lithium intercalated fullerides, features a novel type of 2D polymerization. Extensive investigations, including laboratory x-ray and synchrotron radiation diffraction, 13C NMR, MAS and Raman…
A new mechanism of electron paramagnetic resonance in spherical zinc-blende semiconductor nanocrystals, based on the extended orbital motion of electrons in the entire nanocrystal, is presented. Quantum confinement plays a crucial role in…
In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…
We show that C$_{60}$ fullerene molecules can serve as promising building blocks in the construction of versatile crystal structures with unique symmetries using first-principles calculations. These phases include quasi-2D layered…
We evaluate the phase-coherent transport of electrons along linear structures of varying length, which are made from two types of potential wells set in either a periodic or a Fibonacci quasi-periodic sequence. The array is described by a…
This work presents a cost-effective alternative technology for the formation of nanostructured semiconductor materials for tunable light emitting devices. CdS and ZnS semiconducting colloid nanoparticles coated with organic shell,…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
The group-IV diamond-structure elements are known to host a variety of planar defects, including {001} planar defects in C and {001}, {111} and {113} planar defects in Si and Ge. Among the {001} planar defects, the Humble defect, known for…
Among different topological and related phases of condensed matter, nodal semimetals occupy a special place - the electronic band topology in these materials is related to three-dimensional bulk, rather than to surface, states. A great…
Cluster-assembled metallic films show interesting electrical properties, both in the near-to-percolation regime, when deposited clusters do not form a complete layer yet, and when the film thickness is well above the electrical percolation…
In this work, we foresee the structure of a new class of borophenes with smaller 2D densities of atoms than those explored so far for 2D boron crystals. Boron atoms in the porous borophenes tend to be $5$-coordinated in contrast to commonly…
Formation of the complex structure with 16 atoms in the orthorhombic cell, space group Cmca (Pearson symbol oC16) was experimentally found under high pressure in the alkali elements (K, Rb, Cs) and polyvalent elements of groups IV (Si, Ge)…
It is shown that small inclusions of a low absorbing metal can have a dramatic effect on the photonic band structure. In the case of diamond and zinc-blende photonic crystals, several complete photonic band gaps (CPBG's) can open in the…
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation,…
We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the…
The electrical transport properties of amorphous Bi films prepared by sequential quench deposition have been studied in situ. A superconductor-insulator (S-I) transition was observed as the film was made increasingly thicker, consistent…
When the electron density of highly crystalline thin films is tuned by chemical doping or ionic liq- uid gating, interesting effects appear including unconventional superconductivity, sizeable spin-orbit coupling, competition with…
The electron and hole drift mobilities of organic semiconductor layers, localized tail state distributions, and bimolecular recombination constants in working polymer light-emitting diodes (PLEDs) are determined simultaneously using…
We study the electronic structure and the magnetic correlations of cyanocobalamin ($C_{63}H_{88}CoN_{14}O_{14}P$) by using the framework of the multi-orbital single-impurity Haldane-Anderson model of a transition metal impurity in a…
We have performed electronic structure calculations to explore the band-gap dependence on polytypes for $sp^3$-bonded semiconducting materials, i.e., SiC, AlN, BN, GaN, Si, and diamond. In this comprehensive study, we have found that…