Magnetic calculations of 3d transition metal double half-Heusler alloys
This study employs first-principles electronic structure calculations based on density functional theory to investigate 23 AA'Mn2Sb2(A,A'=Co,Cr,Fe,Ni,Sc,Ti,V,Cu,Zn)double half-Heusler alloys.The results show that 10 of the alloy compounds exhibit half-metallic properties.Furthermore,studies of formation energy and phonon spectra show that 6 alloys exhibit robust thermodynamic and kinetic stability.In addition,mean-field theory has been used to calculate the magnetic phase transition temperatures for these 23 alloys,which are generally higher than room temperature.
half-Heuslerhalf metalfirst-principles calculationselectronic structurecurie temperature
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