Discovery of new potential magnetic semiconductors in quaternary Heusler compounds by addition of lanthanides

Magnetic semiconductors have attracted a lot of attention by having both electronic charge and spin degrees of freedom. In this paper, we obtained twenty magnetic semiconductors such as FeVLaSb, FeVPrSb, FeCrTbSi, CoVDySi, and CoVHoSi by adding lanthanides to quaternary Heusler compounds based on the Slater-Pauling law and orbital hybridization theory. The relationship between the lattice constants and energy gaps of the magnetic semiconductors with lanthanide elements is investigated by in-depth analysis. These magnetic semiconductors of quaternary Heusler compounds are promising candidates to find applications as spin filtering materials in spintronics devices.

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

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 work.Due 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 structures.Comparatively,we find that CoMnVAl is more structurally stable than CoMnVGa.Meanwhile,the increased covalent bonding component in CoMnVAl enhances its mechanical strength and Vickers hardness,which leads to better comprehensive mechanical properties than those of CoMnVGa.Practically 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 heterostructures.Owing 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 non-magnetic.Correspondingly,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 achieved.We hope that our work will provide more choices for spintronic applications.

Three-dimensional topological insulators:case of quaternary Heusler compounds

The feasibility of converting quaternary Heusler compounds XX’MZ(X=Sc,La;X’=Sc,Y;M=Ru,Fe;Z=Pb)into three-dimensional topological insulators was investigated by first-principle calculations.It is found that the topological insulating state can be achieved in these quaternary Heusler compounds by the proper strain engineering or the substitution of elements.Most of these compounds investigated in this paper have a negative formation energy,which implies that they are possible to be synthesized in reality.