Self-consistent calculation of hafnium volume and surface electronic structure by the nonlinear pseudopotential method

Half-relativistic calculation of hafnium volume and surface electronic self-consistent pseudopotential method is carried out. Relativistic linear and nonlinear pseudopotentials are plotted with due account of norm presevation conditions. It is shown that band structure of hafnium HCP lattice is correctly described only by the nonlinear pseudopotential method. It is found that electronic spectrum of bcc-hafnium is similar to tantalum and tungsten band structure, but electronic structure of Hf(001) surface in the energy range below EF differs from electronic structure of Ta(001) and W(001) surfaces