We have studied the laser thermal annealing LTA effects on single crystal GaP. The samples have been analyzed by means of Raman spectroscopy, glancing incidence x-ray diffraction GIRXD , and transmission electron microscopy TEM measurements. After LTA process, the Raman spectra of samples annealed with the highest energy density show a forbidden TO vibrational mode of GaP. This result suggests ...

An improved density matrix functional [correction to Buijse and Baerends functional (BBC)] is proposed, in which a hierarchy of physically motivated repulsive corrections is employed to the strongly overbinding functional of Buijse and Baerends (BB). The first correction C1 restores the repulsive exchange-correlation (xc) interaction between electrons in weakly occupied natural orbitals (NOs) a...

An impurity bond J ′ in a periodic 1D antiferromagnetic, spin 1 chain with exchange J is considered. Using the numerical density matrix renormalization group method, we find an impurity energy level in the Haldane gap, corresponding to a bound state near the impurity bond. When J ′ < J the level changes gradually from the edge of the Haldane gap to the ground state energy as the deviation dev =...

A computational study of the dependence of the electronic band structure and density of states on the chemical surface passivation of cubic porous silicon carbide (pSiC) was performed using ab initio density functional theory and the supercell method. The effects of the porosity and the surface chemistry composition on the energetic stability of pSiC were also investigated. The porous structure...

benzyl chloride and tin powder were used to prepare dibenzyltin dichloride according to a literatureprocedure. in this study, ir spectroscopy, homo-lumo energy gap, nbo analysis, polarizability,some geometrical parameters, natural charge and electrical potential of atoms, global hardness,electronic chemical potential, global electrophilicity index, and molar volume of dibenzyltindichloride were...

We introduce Andreev scattering (electron-hole conversion at an interface of a normal conductor to a superconductor) at the outer vertices of a quantum star graph and examine its effect on the spectrum. More specifically we show that the density of states in Andreev graphs is suppressed near the Fermi energy where a spectral gap may occur. The size and existence of such a gap depends on one sid...

The UV-Vis absorption spectrum and LIF emission spectrum of I2 were found for the purpose of gaining information about the energy of the ground X( 1 Σg + ) and excited B( 3 Π0u + ) states. This information was compared to information obtained from the Gaussian program which uses quantum mechanical calculations and numerical approximations to predict electronic energy levels. The iodine molecule...