Theoretical study of structural, electronic, optical and thermodynamic properties of AlP, InP and AlAs compounds

摘要

Atheoreticalstudyofstructural,electronic,opticalandthermodynamicpropertiesofAlP,InPandAlAscompoundsispresented;usingthefull-potentiallinearmuffin-tinorbital(FP-LMTO)methodwithindensityfunctionaltheory(DFT).Inthisapproach,thegeneralizedgradientapproximation(GGA)wasusedfortheexchange-correlationpotentialcalculation.Thegroundstatepropertiesaredeterminedforthebulkmaterials(AlP,InPandAlAs)incubicphase.Quantitiessuchasthelatticeconstantsandbulkmodulusofinterestarecalculated.Detailedcomparisonsaremadewithpublishedexperimentalandtheoreticaldataandshowgenerallygoodagreement.Thecalculatedlatticeconstantsscalelinearlywithcomposition(Vegard`slaw).ThemicroscopicoriginsofthegapbowingwereexplainedbyusingtheapproachofZungerandco-workers.Inaddition,to(FP-LMTO)method,thecompositiondependenceoftherefractiveindexwasstudiedbyReedyandNazeermodel.Thethermodynamicstabilityofthesealloyswasinvestigatedbycalculatingtheexcessenthalpyofmixingnbsp;aswellasthephasediagram.