Theoretical Prediction of Half-Metallic Properties of CrHfCoZ (Z = Ga, In, Tl, Si) Alloys

Xiao-Ping Weia, Tie-Yi Caoa, Peifeng Gaob, Xiao-Wei Suna aThe School of Mathematics and Physics, Lanzhou Jiaotong University, Lanzhou 730070, P.R. China bKey Laboratory of Mechanics on Western Disaster and Environment, Ministry of Education, College of Civil Engineering and Mechanic, Key Laboratory of Special Function Materials and Structure Design of Ministry of Education, Lanzhou University, Lanzhou 730000, P.R. China

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Using first-principles calculations, we investigate systematically the stability, electronic and magnetic characteristics for the CrHfCoZ (Z = Ga, In, Tl, Si) alloys. Stability is estimated in views of thermodynamics, mechanical and dynamics points. Electronic calculations show that CrHfCoZ alloys have half-metallic behavior, and their integral magnetic moments obey the Slater-Pauling rule. Further, we discuss the formation of spin-flip gap along with integer magnetic moment according to the density of states. In addition, we plot the Fermi surface to illustrate the electronic behavior around the Fermi level of CrHfCoZ alloys. Finally, the changes of conduction band maximum and valence band minimum dependent on the lattice constants are also discussed. Our research may provide a potential applications in spintronic devices.

DOI:10.12693/APhysPolA.138.440 topics: quaternary Heusler alloys, half-metallicity, electronic structure, magnetic properties\\vs*{3pt}