Investigation of changes in crystal and electronic structures by hydrogen within LaNi<sub>5</sub> from first-principles
Langue
en
Article de revue
Ce document a été publié dans
Solid State Sciences. 2009, vol. 11, n° 6, p. 1098-1106
Elsevier
Résumé en anglais
Hydrogenation of LaNi<sub>5</sub> <i>P6</i>/<i>mmm</i>, up to saturation brings modifications of the crystal structure with two possible space groups for LaNi<sub>5</sub>H<sub>7</sub>, <i>i.e. P6<sub>3</sub>mc</i> and ...Lire la suite >
Hydrogenation of LaNi<sub>5</sub> <i>P6</i>/<i>mmm</i>, up to saturation brings modifications of the crystal structure with two possible space groups for LaNi<sub>5</sub>H<sub>7</sub>, <i>i.e. P6<sub>3</sub>mc</i> and <i>P31c</i>, determined experimentally. The energetics from computations within DFT allows pointing to the former as the most favorable one within a doubled cell along the <i>c</i>-axis with respect to LaNi<sub>5</sub>. Results also show a compensation of the volume expansion effects favorable to the onset of magnetization by the chemical bonding involving Ni–H bond leading to vanishing moments.< Réduire
Mots clés en anglais
Haucke phase
Hydride
DFT
VASP
ASW
Magnetic order
Chemical bonding
Bulk modulus
Electronic specific-heat coefficient
Origine
Importé de halUnités de recherche