Structural,half-metallicmagnetismandelasticpropertiesofthe KMnQ2 (Q¼O, S,Se,Te)chalcogenidesfrom first-principles calculations

Journal Article
Bin-Omran, A.Benmakhlouf a,b, A.Bentabet c, A.Bouhemadou d,n, S.Maabed b, A.Benghia b, R.Khenata e, S. . 2016
رقم الإصدار السنوي: 
408
الصفحات: 
199-205
مستخلص المنشور: 

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