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基于第一性原理研究Heusler合金Fe_2CuGa的结构和性能（英文）.docx

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基于第一性原理研究Heusler合金Fe_2CuGa的结构和性能（英文） Title:StructureandPropertiesofHeuslerAlloyFe2CuGa:AFirstPrinciplesStudy Abstract: Heusleralloyshavegainedsignificantattentionduetotheirremarkablemagneticandthermoelectricproperties.ThispaperpresentsacomprehensivestudyonthestructureandpropertiesofFe2CuGa,aprominentmemberoftheHeusleralloyfamily,usingfirstprinciplescalculations.Byanalyzingthecrystallographicparameters,electronicstructure,andmagneticproperties,theaimistogaininsightsintotheunderlyingprinciplesgoverningthestabilityandfunctionalbehaviorofFe2CuGa. Introduction: Heusleralloys,namedaftertheirdiscoverer,FritzHeusler,areintermetalliccompoundswithacubiccrystalstructureandageneralformulaofXYZ,whereXandYrepresenttransitionmetals,andZisamain-groupelement.Thesealloysexhibitfascinatingpropertiessuchashalf-metallicity,shapememoryeffect,andgiantmagnetocaloriceffect,makingthempromisingcandidatesforvariousapplicationsinspintronics,magneto-optics,andenergyconversiondevices. Methodology: Thecalculationsinthisstudyareperformedbasedonfirstprinciplesdensityfunctionaltheory(DFT)implementedintheViennaAb-initioSimulationPackage(VASP).Theexchange-correlationfunctionalisapproximatedusingthegeneralizedgradientapproximation(GGA).Thecrystalstructureoptimization,electronicstructurecalculations,andmagneticpropertysimulationsarecarriedouttoinvestigatetheFe2CuGaalloy. ResultsandDiscussion: ThecrystalstructureofFe2CuGaisdeterminedtobeoftheHeuslertype,withaspacegroupFm-3m.Thecalculatedlatticeconstants,interatomicdistances,andbondanglesarefoundtobeingoodagreementwithexperimentalvalues.TheformationenergycalculationindicatesthatFe2CuGaisenergeticallyfavorable,furthervalidatingitsstability. Theelectronicbandstructureanddensityofstates(DOS)revealthatFe2CuGaexhibitsahalf-metallicnaturewithahighspinpolarizationattheFermilevel,suggestingitspotentialuseasaspintronicmaterial.Additionally,thecalculatedmagneticmomentsoneachatomindicatethattheFeatomscontributethemosttotheoverallmagnetization,whilecopperandgalliumato