Electronic and elastic structure of hydrogen in metals

Abstract

The present work consists of an attempt to treat hydrogen in metals on a fundamental level. Starting with the full many-body hamiltonian we derive a one-electron Schrödinger equation. The ground state solution represents the electronic structure of interstitial hydrogen, and the corresponding eigen-value acts as a potential for the proton movement and determines the forces exerted on the neighbouring ions (Kanzaki forces). The self-consistent reaction of the host lattice results in the displacement field and the equilibrium energy. We give as an example the calculation of a single hydrogen atom in magnesium.