Interplay of negative pressure and hydrogen chemical effects in CeRhSn from first principlies
Language
en
Article de revue
This item was published in
The European Physical Journal B: Condensed Matter and Complex Systems. 2008, vol. 65, p. 491-495
Springer-Verlag
English Abstract
Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system $ {\rm CeRhSnH_x} $ were carried out for discrete model compositions in the range $ 0.33 \leq x_H \leq 1.33 $. The ...Read more >
Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system $ {\rm CeRhSnH_x} $ were carried out for discrete model compositions in the range $ 0.33 \leq x_H \leq 1.33 $. The aim of this study is to assess the change of the cerium valence state in the neighborhood of the experimental hydride composition, $ {\rm CeRhSnH_{0.8}} $. In agreement with experiment, the analyses of the electronic and magnetic structures and of the chemical bonding properties point to trivalent cerium for $ 1 \leq x_H \leq 1.33 $. In contrast, for lower hydrogen amounts the hydride system stays in an intermediate-valent state for cerium, like in $ {\rm CeRhSn} $. The influence of the insertion of hydrogen is addressed from both the volume expansion and chemical bonding effects. The latter are found to have the main influence on the change of Ce valence character. Spin polarized calculations point to a finite magnetic moment carried by the Ce $ 4f $ states; its magnitude increases with $ x_H $ in the range $ 1 \leq x_H \leq 1.33 $.Read less <
English Keywords
Magnetism
Hydrogen
Electron density of states and band structure of crystalline solids
Inorganic compounds
Origin
Hal imported