Structural,electronicandmagneticpropertiesofFe2-based fullHeusler alloys:A first principlestudy

Journal Article
DineshVarshney, F.Dahmane a,b,n, Y.Mogulkoc c, B.Doumi b, A.Tadjer b, R.Khenata d, S.BinOmran e, D.P.Rai f, G. Murtaza g, . 2016
رقم الإصدار السنوي: 
407
الصفحات: 
167-174
مستخلص المنشور: 

Using the first-principles densityfunctionalcalculations,thestructural,electronicandmagneticprop-<br />
erties oftheFe2XAl (X¼Cr,Mn,Ni)compoundsinboththeHg2CuTi andCu2MnAl-type structureswere<br />
studied bythefull-potentiallinearizedaugmentedplanewaves(FP-LAPW)method.Theexchangeand<br />
correlation potentialistreatedbythegeneralized-gradientapproximation(GGA)wheretheresultsshow<br />
that theCu2MnAl-type structureisenergeticallymorestablethantheHg2CuTi-type structureforthe<br />
Fe2CrAl andFe2MnAl compoundsattheequilibriumvolume.ThefullHeuslercompoundsFe2XAl (X¼Cr,<br />
Mn) arehalf-metallicintheCu2MnAl-type structure.Fe2NiAl hasametalliccharacterinbothCuHg2Ti<br />
and AlCu2Mn-type structures.ThetotalmagneticmomentsoftheFe2CrAl andFe2MnAl compoundsare<br />
1.0and2.0 μB, respectively,whichareinagreementwiththeSlater–PaulingruleMtot¼Ztot 24.