QUANTUM MECHANICAL MODELING OF THE COBALT MONOLAYER BEHAVIOR ON A TIC SURFACE

Методами теории функционала плотности и псевдопотенциала исследована адгезия монослоя кобальта с поверхностью TiC(001). Показана необходимость поворота монослоя кобальта относительно подложки для получения достоверных результатов. Рассмотрены две стабильные атомные конфигурации для системы 4TiC/5Co, рассчитаны энергии связи, приходящиеся на один атом кобальта. The adhesion of a cobalt monolayer on the TiC (001) surface is studied using the density functional theory and pseudopotential method. The necessity of cobalt monolayer rotation relative to the substrate to obtain reliable results is shown. Two stable atomic configurations for the 4TiC/5Co system are considered, and the binding energies per cobalt atom are calculated.

Other Techniques for Calculating Semiconductor Band Structure

This chapter will expand our toolbox to include a few other techniques for calculating the band structure of a III–V semiconductor: the empirical tight-binding method, its effective bond-orbital form for zinc-blende materials, and the pseudopotential method. These methods allow the band structure over the full Brillouin zone to be described quantitatively using a limited set of parameters. It also answers the question of how easy it is to relate the parameters for each of the computational approaches to measurable quantities such as the gaps and effective masses.