Surface energies, work functions, and surface relaxations of low index metallic surfaces from first principles

摘要: We study the relaxations, surface energies, and work functions of low-index metallic surfaces using pseudopotential plane-wave density-functional calculations within generalized gradient approximation. here (100), (110), (111) Al, Pd, Pt, Au (0001) Ti, chosen for their use as contact or lead materials in nanoscale devices. consider clean, mostly nonreconstructed slab-supercell Particular attention is paid to convergence these quantities with respect slab thickness; furthermore, different methodologies calculation energies are compared. find that bulk references can be detrimental unless numerical grids closely matched, especially when relaxations being considered. Our results comparison show calculated values often do not quantitatively match experimental values. This may understandable where have large error but even functions, neither local nor semilocal functionals emerge an accurate choice every case.