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Density functional theory investigation on lattice dynamics,elastic properties and origin of vanished magnetism in heusler compounds CoMnVZ(Z=Al,ga)

引用

Chinese Physics B 2021年第8期30卷 301-311页

作者：李贵江刘恩克刘国栋王文洪吴光恒 College of Materials Science and Engineering Nanjing Tech UniversityNanjing 211816China State Key Laboratory for Magnetism Institute of PhysicsChinese Academy of SciencesBeijing 100190China Songshan Lake Materials Laboratory Dongguan 523808China School of Materials Science and Engineering Hebei University of TechnologyTianjin 300130China

The lattice dynamics,elastic properties and the origin of vanished magnetism in equiatomic quaternary heusler compounds CoMnVZ(Z=Al,ga)are investigated by first principle calculations in this *** to the similar constituent atoms in comnval and CoMnVga compounds,they are both stable in LiMgPdSn-type structure with comparable lattice size,phonon dispersions and electronic ***,we find that comnval is more structurally stable than ***,the increased covalent bonding component in comnval enhances its mechanical strength and Vickers hardness,which leads to better comprehensive mechanical properties than those of *** and importantly,structural and chemical compatibilities at the interface make non-magnetic semiconductor comnval and magnetic topological semimetals Co2MnAl/ga more suitable to be grown in *** to atomic preferential occupation in comnval/ga,the localized atoms Mn occupy C(0.5,0.5,0.5)Wyckoff site rather than B(0.25,0.25,0.25)and D(0.75,0.75,0.75)Wyckoff sites in LiMgPdSn-type structure,which results in symmetric band filling and consequently drives them to be ***,by tuning localized atoms Mn to occupy B(0.25,0.25,0.25)or/and D(0.75,0.75,0.75)Wyckoff sites in off-stoichiometric Co-Mn-V-Al/ga compounds and keeping the total valence electrons as 24,newly compensated ferrimagnetic compounds are theoretically *** hope that our work will provide more choices for spintronic applications.

关键词： heusler compounds comnval/ga first principles calculations lattice dynamics elastic properties nonmagnetic semiconductor

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