Calculation for the Electronic Structure of Hydrogen at the Octahedral Position in FCC Metals
KKR Green’s function method developed by Beeby and others for substitutional defects is generalized to the case of interstitial defects. In this method, the ideal lattice is described by a periodic arrangement of muffin-tin potentials. The hydrogen atom is represented by an additional muffin-tin potential at the interstitial site. Charge densities and local density of states are computed self-consistently in the local density approximation to density functional theory. We present results for hydrogen at the octahedral site in Al, Ni, Cu, Pd, and Ag, and compare them with other existing calculations.
KeywordsOctahedral Site Local Density Approximation Ideal Lattice Octahedral Position Impurity Potential
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