LDA or GGA? A combined experimental inelastic neutron scattering and ab initio lattice dynamics study of alkali metal hydrides

The importance of vibrations in modelling complex metal hydrides

“…One might expect that materials containing lightweight ions would be the most strongly effected, which has proven to be the case for NaAlH 4 [26] and even more strongly for the current LiBH 4 . As the effect has been demonstrated for LiH [6,10], among other similar hydrides [28], ZPE-driven expansion is not restricted to complex metal hydrides.…”

The lattice dynamical and thermo-elastic properties of Rh3X (X=Ti, V) compounds

“…Also, recently, Barrera et al [16] have observed the superiority of LDA on GGA for anharmonic properties of alkali metal hydrides compounds at hightemperatures. These results have encouraged us to use LDA instead of GGA for Rh3X compounds.…”

Hydrogen self-dynamics in orthorhombic alkaline earth hydrides through incoherent inelastic neutron scattering

“…The reasons for this choice can be found in refs. [26,32], where it is shown that standard energy minimization methods using GGA give an adequate lattice geometry although the computationally-prohibitive thermal and zero point effects are not included. In addition, as the (n − 1)s and (n − 1)p electrons are known to be important for the alkaline earth elements, semi-core electrons were explicitly considered in the appropriate pseudopotentials (see Table 3).…”