Electronic Structure Study of Cleavage and Slip in Pd and Ag

抄録

The electronic response to lattice displacement in a transition metal, Pd and a noble metal, Ag has been studied theoretically by means of electronic structure calculations.The fcc lattice of these metals has been periodically cleaved or slipped on the (111) planes; the slip direction is [\bar{1}10].The electronic structure calculations in the cleaved and slipped lattices have been carried out by using the tight binding method which reproduces first-principles band structure calculations for the fcc lattice.It is shown that the electronic response to lattice displacement is dominated by d electrons for Pd and by s-p electrons for Ag.In consequence, both cleaving and slipping increase the electron energy of Pd relative to that of Ag.In other words, electrons in Pd have a higher resistance to lattice displacement than those in Ag.The calculated results are discussed in connection with the electronic origin of hydrogen embrittlement in Pd.