Taking Pd_(2)MnTi as a representative example,we systematically investigate and theoretically reveal the electronic structure evolution during martensitic phase transition in all-d-metal Heusler compounds.The calculat...Taking Pd_(2)MnTi as a representative example,we systematically investigate and theoretically reveal the electronic structure evolution during martensitic phase transition in all-d-metal Heusler compounds.The calculation and theoretical analysis suggest that Pd_(2)MnTi is not stable in cubic structure and prone to transform to lowsymmetric tetragonal structure.By tetragonal deformation,the shrinkage of lattice parameters and the decrease of symmetry promote the electron accumulation between Pd and its first nearest neighboring Ti atom,resulting in the increasing covalent hybridization.The occurrence of pseudogap in density of states of tetragonal Pd_(2)MnTi near the Fermi level also verifies the enhancement of covalent bond.Comparatively,the stronger interatomic bond in tetragonal Pd_(2)MnTi,i.e.,covalent bond here,would strengthen interatomic coupling and consequently lower the energy of the material.By the martensitic phase transition,more stable states in energy are achieved.Thus,based on the analysis of electronic structure evolution,the nature of martensitic phase transition is a process wherein symmetry breaking weakens the original weak chemical bonds in high-symmetric parent phase and induces the strong chemical bond to lower the energy of the materials and to achieve a more stable state.This study could help to deepen the understanding of martensitic phase transition and the exploration of novel materials for potential technical applications.展开更多
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 c...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.展开更多
基金supported by the special fund for introduced talent to initiate scientific research in Nanjing Tech Universitythe National Natural Science Foundation of China(Grant Nos.52088101 and 52325201)the National Key Research and Development Program of China(Grant No.2023YFA1607400)。
文摘Taking Pd_(2)MnTi as a representative example,we systematically investigate and theoretically reveal the electronic structure evolution during martensitic phase transition in all-d-metal Heusler compounds.The calculation and theoretical analysis suggest that Pd_(2)MnTi is not stable in cubic structure and prone to transform to lowsymmetric tetragonal structure.By tetragonal deformation,the shrinkage of lattice parameters and the decrease of symmetry promote the electron accumulation between Pd and its first nearest neighboring Ti atom,resulting in the increasing covalent hybridization.The occurrence of pseudogap in density of states of tetragonal Pd_(2)MnTi near the Fermi level also verifies the enhancement of covalent bond.Comparatively,the stronger interatomic bond in tetragonal Pd_(2)MnTi,i.e.,covalent bond here,would strengthen interatomic coupling and consequently lower the energy of the material.By the martensitic phase transition,more stable states in energy are achieved.Thus,based on the analysis of electronic structure evolution,the nature of martensitic phase transition is a process wherein symmetry breaking weakens the original weak chemical bonds in high-symmetric parent phase and induces the strong chemical bond to lower the energy of the materials and to achieve a more stable state.This study could help to deepen the understanding of martensitic phase transition and the exploration of novel materials for potential technical applications.
基金Project supported by Special Fund for Introduced Talent to Initiate Scientific Research in Nanjing Tech Universitythe National Natural Science Foundation of China (Grant Nos. 51831003 and 51771225)
文摘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.
