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 high pressure behavior of the structural and electronic properties of kc1 is studied with use of the density functional pseudopotential method within local-density approximation. atzero pressure, the rocksalt phase is found to be lower in energy than cscl structure. however, we predict a phase transition into csci structure at a pressure of about 1.5 gpa. the calculated ground state propert...

We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone center were used to calculate the three independent elastic coefficien...

In this paper, we use the local density approximation+Hubbard U method to calculate the structural and electronic properties of low-spin LaCoO3. The Hubbard U is obtained by first principles and consistent with each fully optimized atomic structure at different pressures. With structurally consistent U, the fully optimized atomic structure agrees with experimental data better than the calculati...

We employ the Nambu Jona–Lasinio model to determine the vacuum pressure on the quarks in a baryon and hence their density inside. Then we estimate the baryonic masses by implementing the local density approximation for the mean field quark energies obtained in a uniform and isotropic system. We obtain a fair agreement with the experimental masses.