in the present work, the electronic properties of titanium were studied in three phases of α, β and ω using the density function theory (dft). the full potential augmented plane wave plus local orbital (flapw+lo) method was applied using the generalized gradient approximation. the calculated total energies showed that omega phase was more stable than the two other phases. the largest electrical...

the electronic structure, energy band structure and electronic density of 2 sno ceramic in cubicphase have been investigated using first principle full potential-linearized augmented plane wave (fp-lapw)method within density functional theory (dft). local density approximation (lda) and the generalizedgradient approximation (gga), which are based on exchange- correlation energy optimization wer...

plane-wave pseudopotential density functional theory (oft) periodic slab calculations were performed usingthe giteralized gradient approximation (gha) to investigate the adsorption of nitric oxide(no) on the (i ii)surface of cu. copper rface was stimulated using th p 'odic slab method consisting of five atomic layers.four different adsorption saes (atop. bridge, rcp hollow, and fcc hollow) were...