Theoretical study of quantum size effects in thin Al(100), Al(110), and Al(111) films

摘要: We have carried out first-principles calculations for Al(100), Al(110), and Al(111) films up to 30 monolayers study the oscillatory quantum size effects (QSEs) exhibited in surface energy, work function, electron-phonon coupling constants, superconductivity transition temperature ${T}_{c}$. Significant QSEs on these physical properties are reported. These oscillations correlated with thickness dependence of energies confined electrons, which can be properly modeled by an energy-dependent phase shift electronic wave function upon reflection at interface. The energy Al(110) as a film well fitted damped sinusoidal periodicity determined one Fermi vector along [111] direction or combination three vectors [110] direction. A quantitative description QSE requires full consideration crystal band structure.