DFT study of hydrogen instability and magnetovolume effects in CeNi
Idioma
en
Article de revue
Este ítem está publicado en
Solid State Sciences. 2010, vol. 12, n° 1, p. 59-64
Elsevier
Resumen en inglés
Changes in electronic and magnetic structure due to hydrogen uptake within CeNi leading to the experimental hydride CeNiH3, are examined ab initio for identifying the hydrogen positions and establishing the equations of ...Leer más >
Palabras clave en inglés
DFT
CrB-type
LDA
VASP
ASW
Hydrides
Binary intermetallics