First principle calculations were performed using Density functional theory within the local spin density approximation (LSDA) to understand the electronic properties of Au(100)+TBT system and compare the results with Au(100) and bulk Au properties. Band structure, the total DOS and charge density for these materials are calculated. We found that the HOMO for Au(100)+TBT becomes broader than Au...

The vibrational density of states (DoS), calculated from the Fourier transform of the velocity autocorrelation function, provides profound information regarding the structure and dynamic behavior of a system. However, it is often difficult to identify the exact vibrational mode associated with a specific frequency if the DoS is determined based on velocities in Cartesian coordinates. Here, the ...

The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy , the Al 3p , Al 3s and N 2p spectral densities are obtained. The corresponding local and partial theoretical densities of states (DOS) , as well as the total DOS and the band structure , are calculated by using the full potential linearized augmen...

The phonon density of states (DOS) of graphene with different types of point defects (carbon isotopes, substitution atoms, vacancies) is considered. Using a solvable model which is based on the harmonic approximation and the assumption that the elastic forces act only between nearest neighboring ions we calculate corrections to the graphene DOS dependent on the type and concentration of defects...

The structural parameters, elastic constants and electronic structure of NbB(2) under pressure are investigated by using first-principles plane-wave pseudopotential density functional theory within the generalized gradient approximation (GGA). The obtained results are in agreement with the available theoretical data. It is found that the elastic constants and the Debye temperature of NbB(2) inc...

The integrated density of states (IDS) N(E) is the distribution function of a nonnegative measure ν, the density of states measure (DOS). This measure usually obtained as the weak infinite-volume limit of the local eigenvalue counting function for the system restricted to a finite-volume region. For Schrödinger operators with random potentials, the eigenvalue counting function for the finite-vo...

We performed inelastic neutron scattering measurements on nanophase Fe powders prepared by high-energy ball milling. Neutron energy loss spectra were measured for two states of the material: ~1! as milled, when the material had a characteristic nanocrystallite size of 12 nm; and ~2! annealed, when the material had a characteristic crystallite size of 28 nm. The longitudinal peak in the phonon d...

density functional theory calculations were performed to investigate the interactions of nh3 molecules with tio2/mos2 nanocomposites in order to completely exploit the adsorption properties of these nanocomposites. given the need to further comprehend the behavior of the nh3 molecules oriented between the tio2 nanoparticle and mos2 monolayer, we have geometrically optimized the complex systems ...