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- W2919430392 abstract "The first-principles calculations for exploring half-metallic (HM) ferromagnets with wide band gap around Fermi energy in minority spin channel remains challenging in treatment of correlation effect. The DFT+U method, in which the Hubbard-type effective on-site Coulomb parameters ($U_{eff}$) is theoretically determined from linear response (LR) approach, is a suitable method on a practical level because of an advantage of efficient computational cost. We apply this method for Co-based ternary Heusler alloys Co$_2$YSi where Y is $3d$ transition metal. Based on detailed analyses of calculated band structures for Co$_2$MnSi, we propose an energy diagram that reveals an important atomic-orbital hybridization of Co-Mn $t_{2g}$ state, which is newly discovered and governs minority HM gap around Fermi energy. This unified diagram provides a new insight in that the HM property is possible to be tuned by $t_{2g}$ coupling through a choose of Y atom. We also investigated the role of $U_{eff}$ parameters on the Mn and Co sites independently and found that the correlation effect of Mn site is more significant than that of Co to reproduce the ground-state electronic and magnetic structures in consistent of experimental results. Our LR-based DFT+U method were, further, extended to other compounds including quaternary system Co$_2$(Y,Mn)Si, where a part of Mn is substituted with Y, to explore a possibility of the HM ferromagnetism in Co-based full Heusler alloys. The results indicate that the quaternary compound have a potential to be a HM ferromagnet when a composition of substituting element is appropriately selected, i.e., Y$=rm{Ti}$, V, Fe. Particularly, Co$_2$(Fe$_{0.25}$,Mn$_{0.75}$)Si shows great promise in the spintronics applications due to a sizable minority HM gap and Fermi energy position being at center of the gap, which lead to high thermal stability in terms of the HM band structure." @default.
- W2919430392 created "2019-03-11" @default.
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- W2919430392 date "2019-03-01" @default.
- W2919430392 modified "2023-09-27" @default.
- W2919430392 title "Ab-initio search for half-metallic Co-based full Heusler alloys: Linear-response-based DFT+U study" @default.
- W2919430392 hasPublicationYear "2019" @default.
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