The binding energies and related energies of associative desorption for oxygen on close-packed (W(110), Mo(110), and Ru(0001)) and furrowed (W(112), Mo(112), and ${\rm Ru}(10\bar{1}0)$) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation...

Favored structures of SiOn monolayers on Mo(112) surface have been studied using the total energy minimization technique based on DFT semirelativistic approach. In the [SiO4] complexes, which form the c(2 × 2) silica structure on the Mo(112), the bonding of the Si atoms with the surface is...

In calculating band structure, the local density approximation and density functional theory are widely popular and do reproduce a lot of the basic physics. Regrettably, without some fine tuning, the local density approximation and density functional theory do not generally get the details of...