Ab initio structural and electronic investigation of magnetic RNiSn (R=La,Ce,Pr,Nd) intermetallics and their hydrides

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Show simple item record Orgaz, E Aburto, A 2011-01-22T10:26:20Z 2011-01-22T10:26:20Z 2007
dc.identifier.issn 1098-0121
dc.description.abstract We investigated the electronic structure of the RNiSn (R=La,Ce,Pr,Nd) intermetallic compounds as well as their corresponding mono- and dihydrides. We computed the energy bands and the total and partial densities of states using a mixed approach en_US
dc.description.abstract a pseudopotential scheme and ab initio full potential-all electron band-structure techniques. The crystal structure was investigated for each of the 12 compounds by performing full geometry optimization. We determine the magnetic properties of these compounds. We also analyze the details of the bonding in these systems, in particular, the effect of the hydrogen insertion in the parent intermetallic compounds. We found that, besides the nonmagnetic reference systems LaNiSnHx, the Pr- and Nd-derived systems are consistent with f(+2) and f(+3) electronic configurations. The case of the Ce compounds, as expected, showed a more complicated situation en_US
dc.description.abstract the computed magnetic moment suggests an intermediate valence state for CeNiSnH. The decomposition enthalpies for the mono- and dihydrides have been estimated and compared with experimental values for similar compounds. en_US
dc.language.iso en en_US
dc.title Ab initio structural and electronic investigation of magnetic RNiSn (R=La,Ce,Pr,Nd) intermetallics and their hydrides en_US
dc.type Article en_US
dc.identifier.idprometeo 1253
dc.identifier.doi 10.1103/PhysRevB.75.045130
dc.source.novolpages 75(4)
dc.subject.wos Physics, Condensed Matter
dc.description.index WoS: SCI, SSCI o AHCI
dc.relation.journal Physical Review B

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