For pure metals aluminum and magnesium for chemical compounds Al3Mg, Al2Mg, AlMg AlMg3 with crystallographic orientations (100), (110) (111) the work function is calculated from first principles in framework of density functional theory. It shown that dependence on concentration aluminium nonlinear. The reasons differences depending orientation are analysed.

We have calculated the electronic structure and the equations of state of the Na16Rb8Si136 and K16Rb8Si136 clathrates. These compounds are based on the type II silicon clathrate structure. The smaller Na or K atoms occupy the 20-atom cages, while the Rb atoms occupy the 28-atom cages. Equation of state, electronic band structure, and density of states calculations were performed using density f...

Abstract Mechanisms for materials degradation are usually inferred from electrochemical measurements and characterization performed before, during, after exposure testing and/or failure analysis of service materials. Predicting corrosion other modes, such as hydrogen-assisted cracking, first-principles has generally been limited to thermodynamic predictions Pourbaix or Ellingham diagrams the Ga...

The response of an extended periodic system to a homogeneous field ~of wave-vector q50) cannot be obtained from a q50 time-dependent density functional theory ~TDDFT! calculation, because the RungeGross theorem does not apply. Time-dependent current–density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency li...