The ground-state configurations of the Nbn （n = 2-11） clusters are studied through the first-principles calculations. It is found that niobium clusters （n = 2-11） tend to form compact structures with low symmetry....The ground-state configurations of the Nbn （n = 2-11） clusters are studied through the first-principles calculations. It is found that niobium clusters （n = 2-11） tend to form compact structures with low symmetry. The clusters with 4, 8 and 10 atoms axe found to be magic and have relatively large highest occupied-lowest unoccupied molecular orbital （HOMO-LUMO） gaps. The Nbn clusters possess low magnetic moments, which exhibit an odd-even oscillational character. The analyses of calculated electronic density and population of the lowest-energy niobium clusters for n =2, 3, 5, 7, 9, 11 show that the total magnetic moments of Nbn originate mainly from a few Nb atoms with longer spacings between them in most cases, while they are located on two Nb atoms for n = 2, 3, 5. The total magnetic moments come mainly from the 4d local moments but with the exception of the Nb5 cluster.展开更多
Based on the first-principles calculations, we firstly predict that RuB2 undergoes a phase transition from the orthorhombic phase to the hexagonal phase with a volume collapse of 1% when the applied pressure is 15. 7 ...Based on the first-principles calculations, we firstly predict that RuB2 undergoes a phase transition from the orthorhombic phase to the hexagonal phase with a volume collapse of 1% when the applied pressure is 15. 7 GPa. The values of calculated elastic moduli indicate that RuB2 and RuN2 are low compressibility materials. Based on the calculated electronic density of states and valence charge density distribution, the bonding nature of RuB2 is examined to obtain a deeper insight into the physical origin of the mechanical properties. The metallieity and high elastic moduli of RuB2 and FuN2 suggest that they axe potential hard conductors.展开更多
An effective regulation of the magnetism and interface of ferromagnetic materials is not only of great scientific significance,but also has an urgent need in modern industry.In this work,by using the first-principles ...An effective regulation of the magnetism and interface of ferromagnetic materials is not only of great scientific significance,but also has an urgent need in modern industry.In this work,by using the first-principles calculations,we demonstrate an effective approach to achieve non-volatile electrical control of ferromagnets,which proves this idea in multiferroic heterostructures of ferromagnetic La TiO_(3)and ferroelectric Bi FeO_(3).The results show that the magnetic properties and two-dimensional electron gas concentrations of La TiO_(3)films can be controlled by changing the polarization directions of Bi FeO_(3).The destroyed symmetry being introduced by ferroelectric polarization of the system leads to the transfer and reconstruction of the Ti-3 d electrons,which is the fundamental reason for the changing of magnetic properties.This multiferroic heterostructures will pave the way for non-volatile electrical control of ferromagnets and have potential applications.展开更多
基金Project supported by the Program for Science & Technology Innovation Talents in Universities of Henan Province, China (Grant No 2009HASTIT003)the Natural Science Foundation of Henan University, China (Grant Nos 07ZRZD005 and 07YBZR046)the Foundation of Science and Technology Department of Henan Province, China (Grant No 082300410010)
文摘The ground-state configurations of the Nbn （n = 2-11） clusters are studied through the first-principles calculations. It is found that niobium clusters （n = 2-11） tend to form compact structures with low symmetry. The clusters with 4, 8 and 10 atoms axe found to be magic and have relatively large highest occupied-lowest unoccupied molecular orbital （HOMO-LUMO） gaps. The Nbn clusters possess low magnetic moments, which exhibit an odd-even oscillational character. The analyses of calculated electronic density and population of the lowest-energy niobium clusters for n =2, 3, 5, 7, 9, 11 show that the total magnetic moments of Nbn originate mainly from a few Nb atoms with longer spacings between them in most cases, while they are located on two Nb atoms for n = 2, 3, 5. The total magnetic moments come mainly from the 4d local moments but with the exception of the Nb5 cluster.
基金Supported by the Programme for Science and Technology Innovation Talents in Universities of Henan Province under Grant No 2009HASTIT003, the Natural Science Foundation of Henan University under Cant Nos 07ZRZD005 and 07YBZR046, and the Foundation of Science and Technology Department of Henan Province under Grant No 082300410010.
文摘Based on the first-principles calculations, we firstly predict that RuB2 undergoes a phase transition from the orthorhombic phase to the hexagonal phase with a volume collapse of 1% when the applied pressure is 15. 7 GPa. The values of calculated elastic moduli indicate that RuB2 and RuN2 are low compressibility materials. Based on the calculated electronic density of states and valence charge density distribution, the bonding nature of RuB2 is examined to obtain a deeper insight into the physical origin of the mechanical properties. The metallieity and high elastic moduli of RuB2 and FuN2 suggest that they axe potential hard conductors.
基金the National Natural Science Foundation of China(Grant No.12047517)the International Cooperation Project of Science and Technology of Henan Province,China(Grant No.182102410096)+1 种基金the Natural Science Foundation of Henan Province,China(Grant No.202300410069)the China Postdoctoral Science Foundation(Grant Nos.2020M682274 and 2020TQ0089)。
文摘An effective regulation of the magnetism and interface of ferromagnetic materials is not only of great scientific significance,but also has an urgent need in modern industry.In this work,by using the first-principles calculations,we demonstrate an effective approach to achieve non-volatile electrical control of ferromagnets,which proves this idea in multiferroic heterostructures of ferromagnetic La TiO_(3)and ferroelectric Bi FeO_(3).The results show that the magnetic properties and two-dimensional electron gas concentrations of La TiO_(3)films can be controlled by changing the polarization directions of Bi FeO_(3).The destroyed symmetry being introduced by ferroelectric polarization of the system leads to the transfer and reconstruction of the Ti-3 d electrons,which is the fundamental reason for the changing of magnetic properties.This multiferroic heterostructures will pave the way for non-volatile electrical control of ferromagnets and have potential applications.
