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Pseudopotential calculations for hydrogen centers in ionic crystals

✍ Scribed by E. Falck; H. Stoll; L.O. Schwan

Publisher
Elsevier Science
Year
1982
Tongue
English
Weight
265 KB
Volume
41
Category
Article
ISSN
0038-1098

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Ab initio pseudopotential calculations of total energies and forces for hydrogen in palladium
✍ C. ElsΓ€sser; M. FΓ€hnle; K.M. Ho; C.T. Chan πŸ“‚ Article πŸ“… 1991 πŸ› Elsevier Science 🌐 English βš– 563 KB

Ground-state properties of palladium-hydrogen systems are investigated in the framework of density functional theory in the local-density approximation. Norm-conserving ab initio pseudopotentials are used to describe the interactions between electrons and ion cores. The crystalline wave functions an