First-principles Study On The Half-metallicity Of Full-heusler Alloys X₂ZrZ（X=Cr,Mn,Fe;Z=P,As,Sb）

The material with high spin polarization will play an important role for theprospective electronic component, and half metallic magnetic material which has100%spin polarization is an excellent candidate. Generally speaking, half metallic magneticmaterial of Heusler alloy has high Curie temperature. So reliable, steady half metallicmagnetic materials have been attracted widely attention of study.We calculated the Heusler alloy X₂ZrZ（X=Cr,Mn,Fe;Z=P,As,Sb） by WIEN2k whichis based on Density Functional Theory and the full-potential Linearized Augmented PlaneWave method, and obtain the electronic structure, magnetic performance, and mechanicalproperties of them. We find out the structures which have potential half metallic magneticin X₂ZrZ.The calculation show that Cu₂MnAl structure in X₂ZrZ（X=Cr,Mn,Fe;Z=P,As,Sb） haslower energy than Hg₂CuTi, and it is more stable. We compare the energy offerromagnetic, antiferromagnetic and nonferromagnetic state of every structure, and cameto the conclusion that the ferromagnetic is the most stable in the three states. Besides, wecalculated the magnetic moment of each structure and sought out the integral magneticmoment structure, which has half metallic magnetic. We calculated the elastic constant ofeach structure and confirmed the mechanical stability by Born criterion.Finally, the Cr₂ZrP、Cr₂ZrAs、Cr₂ZrSb、Mn₂ZrSb and Fe2ZrSb in Cu₂MnAl structureshave high spin polarization, according with mechanical stability criterion andSlater-Pauling rules, which are excellent half metallic magnetic materials. So wecalculated the charge density, Density of states and energy band, and analyzed the originof half metallic magnetic.