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1、PHYSICALREVIEWB66,085113~2002!First-principleselasticandstructuralpropertiesofuraniummetalPerSoÈderlindDepartmentofPhysics,LawrenceLivermoreNationalLaboratory,Livermore,California94550~Received22April2002;published16August2002!Density-functionalelectronicstructurecalculationshavebeen
2、usedtoinvestigatetheambientpressureandlow-temperaturestructuralandelasticpropertiesofuraniummetal.Theequilibriumvolumeandbulkmodulushavebeencalculatedwithinthegeneralizedgradientapproximation~GGA!.Also,theeffectoftherelativisticspin-orbitinteractiononthesepropertieshasbeeninvestigate
3、d.Calculatedstructuralpropertiesofa-Ucom-pareveryfavorablywithexperimentaldata.Thenineelasticconstantsofthisground-stateorthorhombicphasehavealsobeencalculated,andcomparereasonablywellwithexperimentaldata,especiallywhenexperimentaldataareextrapolatedtozerotemperature.Theresultsofthep
4、resentinvestigationsuggestthatdensity-functionaltheory,initsGGAformulation,accuratelydescribetheelectronicstructureofuranium,andpossiblecorrelationeffectsarewellaccountedforwithinthistheory.DOI:10.1103/PhysRevB.66.085113PACSnumber~s!:62.20.Dc,71.20.2b,71.15.MbI.INTRODUCTIONpseudopote
5、ntialtechnique.11Thislattertheory,however,wasneithersuccessfulinreproducingdetailsoftheexperimentalUranium,beingtheheaviestnaturallyoccurringelement,crystalstructurenorequilibriumpropertiesofU.hasreceivedalotofattentionforitsnuclearpropertiesandTheelectronicstructureofuraniumisdomina
6、tedby5fthenuclearenergythatcanbeharvested.Lessdiscussedareelectronstateswhichformbandsthatareverynarrowand12thepropertiesofuraniummetalwhicharelargelydeterminedtendtobondtheatomsincomplexanddistortedways.Thebyitselectronssurroundingthenucleiinthesolid.Interest-combinationofnarrow5fst
7、atesandanopenanddistortedingpropertiesofuraniumincludelowtemperaturecharge-crystalstructuremakeatheoreticaltreatmentnontrivial.Thedensitywaves~CDW!transitions,1anisotropicthermalproblemisfurthermadedif®cultbytheincreasedimportanceexpansion,2andarelativelycomplexcrystalstructureofrela
8、tivisticeffe
