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The influence of hydrogen in the magnetism of Pd 3 Fe
Author(s) -
Da Silva E. Z.,
Kuhnen C. A.
Publication year - 1987
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560320713
Subject(s) - hydride , magnetism , electronic structure , tin , atomic orbital , magnetic moment , hydrogen , reduction (mathematics) , phase (matter) , condensed matter physics , chemistry , computational chemistry , physics , quantum mechanics , mathematics , geometry , organic chemistry , electron
A particular model for the hydride Pd 3 FeH is studied. The linear combination of muffin tin orbitals ( LMTO ) method is used to calculate the electronic structure of the hydride phase of Pd 3 Fe and shows a drastic reduction of magnetic moments. By comparing the electronic structure of the hydride with the pure Pd 3 Fe, it is understood why this reduction takes place.