Structural,half-metallicmagnetismandelasticpropertiesofthe KMnQ2 (Q¼O, S,Se,Te)chalcogenidesfrom first-principles calculations
Bin-Omran, A.Benmakhlouf a,b, A.Bentabet c, A.Bouhemadou d,n, S.Maabed b, A.Benghia b, R.Khenata e, S. . 2016
The structural,electronic,magneticandelasticpropertiesoftheternarychalcogenidesKMnQ2 (Q¼O, S,<br />
Se, Te)crystalswereinvestigatedbymeansofspin-polarizeddensityfunctionaltheorycalculations.The<br />
3d orbitals oftheMnatomsweretreatedusingtheGGAþU approach.Thecalculatedequilibrium<br />
structural parametersagreewellwiththeexperimentaldata.Basedontheanalysisofthespin-polarized<br />
band structuresanddensityofstates,wepredictthehalf-metalliccharacterofthestudiedcompounds,<br />
with ahalf-metallicgapof1.38eV,0.53eV,0.37eVand0.14eVforKMnO2, KMnS2, KMnSe2 and KMnTe2,<br />
respectively,andatotalmagneticmomentof4.00μB per unit-cellforallconsideredstructures.The<br />
examinedpropertiesforthetitlecompoundsincludealsothesingle-crystalelasticconstants,bulk<br />
modulus, shearmodulus,Young'smodulusandPoisson'sratio
Using the first-principles densityfunctionalcalculations,thestructural,electronicandmagneticprop-<br />
erties oftheFe2XAl (X¼Cr,Mn,Ni)compoundsinboththeHg2CuTi andCu2MnAl-type…
The structural,electronic,magneticandelasticpropertiesoftheternarychalcogenidesKMnQ2 (Q¼O, S,<br />
Se, Te)crystalswereinvestigatedbymeansofspin-…
The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb<br />
(M ¼ Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized<…