Related papers: Ab-initio electron transport calculations of carbo…
We study electron transport in composite ferroelectrics --- materials consisting of metallic grains embedded in a ferroelectric matrix. Due to its complex tunable morphology the thermodynamic properties of these materials can be essentially…
Electronic structures of carbides with the rocksalt structure were calculated by full potential electronic codes solving the Kohn-Sham equation. Bonding characters were analyzed by constructing tight-binding Hamiltonian based on…
The linear transport properties of a model molecular transistor with electron-electron and electron-phonon interactions were investigated analytically and numerically. The model takes into account phonon modulation of the electronic energy…
Ab-initio quantum transport calculations show that short NiO chains suspended in Ni nanocontacts present a very strong spin-polarization of the conductance. The generalized gradient approximation we use here predicts a similiar polarization…
A recently predicted two dimensional (2D) carbon allotrope, tetrahex-carbon consisting of tetragonal and hexagonal rings, draws research interests due to its unique mechanical and electronic properties. Tetrahex-C shows ultrahigh strength,…
We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…
We present first principles calculations of current-voltage characteristics (IVC) and conductance of Au(111):S2-cumulene-S2:Au(111) molecular wire junctions with realistic contacts. The transport properties are calculated using full…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We investigate the bending properties of carbon nanoribbons by combining continuum elasticity theory and tight-binding atomistic simulations. First, we develop a complete analysis of a given bended configuration through continuum mechanics.…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
When interacting electrons are confined to low-dimensions, the electron-electron correlation effect is enhanced dramatically, which often drives the system into exhibiting behaviors that are otherwise highly improbable. Superconductivity…
The localization of electrons caused by atomic disorder is a well-known phenomenon. However, what circumstances allow electrons to remain delocalized and retain band-like characteristics even when the crystal structure is completely absent,…
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…
Thermal conductivity of aligned polymer molecules can be exceptionally high along the alignment direction due to energy transport through strong covalent bonds. At the same time, it is highly sensitive to molecular conformation, varying by…
The stability and bonding of the ternary complex K$_2$PtCl$_6$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important,…
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…
Carbon enjoys a vast number of allotropic forms, each possessing unique properties determined by the lattice structures and bonding characters. Here, based on first-principles calculations, we propose a new three-dimensional carbon…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Based on the obtained earlier experimental conductivity graphs at detonation of five different high explosives, an analysis was performed which shows a correlation between the carbon content and the conductivity magnitude. An assumption was…
Electron transport in a finite one dimensional quantum spin chain (with ferromagnetic exchange) is studied within an $s-d$ exchange Hamiltonian. Spin transfer coefficients strongly depend on the sign of the $s-d$ exchange constant. For a…