EQUATION OF STATE, BINDING ENERGIES, BULK MODULUS AND GRüNEISENCONSTANTS OF 3d, 4d AND 5d TRANSITION METALS

摘要

Amodelpseudopotential,dependingonaneffectivecoreradiusbutotherwiseparameter-free,isproposedtostudytheequationofstatebyincorporatingthes-dhybridizationeffects.Anewcriterionfortheselectionoftheexchangeandcorrelationeffectsisalsoputforward.TheequationsofstateforCu,Ta,Mo,WandPthavebeenstudieduptothepressureof1000GPa.Thebindingenergy,pressure,bulkmodulusandfrequency-independentGrüneisenconstantasfunctionsofvolumefortransitionmetalsarecalculated.Thetheoreticalresultsarecomparedwithavailableexperimentalresults.Thesuccessfulapplicationto27metalshasconfirmedourformalism.