势能功能模型参考文献对一般但很旧emp energy refs.pdfVIP

ReferencesforPotentialandFunctionalModels

PairPotentials:

GENERAL(butold)

1)“InteratomicPotentials”byIanTorrens,AcademicPress(1972)Thisisagoodbook

butold.Thespecificinformationonenergymodelsisnotuptodata,butitmaybeusedas

ageneralintroduction

OXIDES:

2)G.V.LewisandCRACatlow,J.Phys.C:SolidStatePhys,18(1985),1149

3)T.S.Bush,J.D.Gale,R.A.Catlow,P.D.Battle,JournalofMaterialsChemistry4,

(1994)831-837

ORGANICMATERIALS:

4)“IntroductiontoComputationalChemistry”,FrankJensen,Wiley.Thisisaverygood

book.TheSecondchapterdealsindetailwiththepotentialformsusedinorganic

chemistry.Theremainingchaptersdealwithabinitioandsemi-empiricalmethods.

HighlyRecommended

5)readingabouttheCauchyrelation(C12=C44)forpairpotentials:“DynamicalTheory

ofCrystalLattices”,MBornandK,Huang,OxfordClassicTexts,p139.

Stillinger-Weber

6)F.H.StillingerandT.A.Weber,Phys.Rev.B,31,5262(1985).

Multi-bodyInteractions

7)Agoodbooktoreadis:“Many-AtomInteractionsinSolids”ed.R.M.Nieminen,M.J.

PuskaandM.J.Manninen,-Verlag,ProceedingsinPhysicsVol48(1990).

8)Anexcellentrevieperontheneedtogobeyondpairpotentialsis:A.E.Carlsson,

“BeyondPairPotentialsinElementalTransitionMetalsandSemiconductors”,SolidState

Physics,edEhrenreichandTur,43,1-91(1990).

EAMPapers

9)M.S.Daw,S.M.FoilesandM.I.Baskes,“Theembedded-atommethod:areviewof

theoryandapplications”,MaterialsScienceReports,9,251-310(1993).Highly

Recommended.

10)M.S.Daw,Phys.Rev.B,39,7441(1989).

ThesepaperscontainreferencestomanyoftheotherEAMpapers

11)AmoregeneraldescriptionoftheEffectiveMediumTheorycanbefo