Abstract
A discussion of the H-H interactions in a metal is given. Based on self-consistent total-energy calculations within the local-density approximation for H2 in a homogeneous electron gas, we show that metallic electrons make the H-H interaction more repulsive than in vacuum. Using effective-medium theory to calculate total energies we show the same tendency for the short-range part of the H-H interaction when two H atoms are squeezed into a single site in Pd or PdH. At longer range (of the order a lattice constant) there is an attractive, lattice-mediated H-H interaction. On the basis of the calculated energetics, the thermodynamical properties of various palladium hydrides are modeled.
Original language | English |
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Journal | Physical Review B |
Volume | 40 |
Issue number | 3 |
Pages (from-to) | 1993-1996 |
ISSN | 2469-9950 |
DOIs | |
Publication status | Published - 1989 |