By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynam...By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynamically stable,which is derived from the synthesized prototype compound Li_(2)Ni O_(2)and can be denoted as Li-decorated 1T-type NiSe_(2).The Ni–Se–Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms,which can be understood in the frame of the Goodenough–Kanamori–Anderson(GKA)rules.Our systematic study of monolayer Li_(2)NiSe_(2)enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.展开更多
By using first-principles electronic structure calculations,we predict a new two-dimensional half-metallic ferromagnet(2DHMF)with distorted square structure,i.e.,the LiCrTe_(2) monolayer.The results show that the LiCr...By using first-principles electronic structure calculations,we predict a new two-dimensional half-metallic ferromagnet(2DHMF)with distorted square structure,i.e.,the LiCrTe_(2) monolayer.The results show that the LiCrTe_(2) monolayer is dynamically,thermally,and mechanically stable,and takes a large in-plane magnetic anisotropy,a wide spin gap,a large magnetization,and a very high Curie temperature.Under a biaxial strain ranging from-5% to+5%,the ferromagnetism,half-metallicity,and high Curie temperature are maintained well.Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy(MAE)and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%.Our systematic study of the LiCrTe_(2) monolayer enables its promising applications in spintronics.展开更多
基金the National Key Research and Development Program of China(Grant No.2019YFA0308603)the National Natural Science Foundation of China(Grant No.11934020).
文摘By using first-principles electronic structure calculations,we propose a two-dimensional ferromagnetic semiconductor Li_(2)NiSe_(2)with a Curie temperature above 200 K.The structure of monolayer Li_(2)NiSe_(2)is dynamically stable,which is derived from the synthesized prototype compound Li_(2)Ni O_(2)and can be denoted as Li-decorated 1T-type NiSe_(2).The Ni–Se–Ni ferromagnetic superexchange dominates the magnetic couplings between the Ni atoms,which can be understood in the frame of the Goodenough–Kanamori–Anderson(GKA)rules.Our systematic study of monolayer Li_(2)NiSe_(2)enables its promising applications in spintronics and suggests a new choice to design two-dimensional ferromagnetic semiconductors.
基金the National Key R&D Program of China(Grant No.2019YFA0308603)the National Natural Science Foundation of China(Grant No.11934020)。
文摘By using first-principles electronic structure calculations,we predict a new two-dimensional half-metallic ferromagnet(2DHMF)with distorted square structure,i.e.,the LiCrTe_(2) monolayer.The results show that the LiCrTe_(2) monolayer is dynamically,thermally,and mechanically stable,and takes a large in-plane magnetic anisotropy,a wide spin gap,a large magnetization,and a very high Curie temperature.Under a biaxial strain ranging from-5% to+5%,the ferromagnetism,half-metallicity,and high Curie temperature are maintained well.Both tensile and compressive strains can significantly increase the magnitude of the magnetocrystalline anisotropy energy(MAE)and a transition from in-plane easy-x(y)-axis to out-of-plane easy-z-axis occurs when the compressive strain exceeds 1%.Our systematic study of the LiCrTe_(2) monolayer enables its promising applications in spintronics.
