The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave meth...The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.展开更多
The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pse...The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120 GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5 eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.展开更多
Two floating structures in close proximity are very commonly seen in offshore engineering. They are often subjected to steep waves and, therefore, the transient effects on their hydrodynamic features are of great conc...Two floating structures in close proximity are very commonly seen in offshore engineering. They are often subjected to steep waves and, therefore, the transient effects on their hydrodynamic features are of great concem. This paper uses the quasi arbitrary Lagrangian Eulerian finite element method （QALE-FEM）, based on the fully nonlinear potential theory （FNPT）, to numerically investigate the interaction between two 3-D floating structures, which undergo motions with 6 degrees of freedom （DOFs）, and are subjected to waves with different incident angles. The transient behaviours of floating structures, the effect of the accompanied structures, and the nonlinearity on the motion of and the wave loads on the structures are the main focuses of the study. The investigation reveals an important transient effects causing considerably larger structure motion than that in steady state. The results also indicate that the accompanied structure in close proximity enhances the interaction between different motion modes and results in stronger nonlinearity causing 2hal-order component to be of similar significance to the fundamental one.展开更多
Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged ...Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.展开更多
This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method. Under high pressures, the compound of NiHeo.25 can exis...This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method. Under high pressures, the compound of NiHeo.25 can exist and helium- bubble can not create in Ni. A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHeo.25 at about 218 GPa. It is found that under pressures, the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom, like the bonding characteristics and the electron transfer.展开更多
Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate A...Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate Al13I cluster is more stable than Al13 cluster although its electrons are not a magic number as in Alia cluster, and among Al13I cluster isomers the ＂Bridge＂ structure is the most stable, the second is the ＂Ontop＂ structure, and the worst is the ＂Hollow＂ structure. By analyzing the geometrical structures of Al13I cluster isomers, it is found that after I atom and Al13 cluster combine the geometrical structures of Al13 moieties are changed besides Al13I Hollow cluster, in which the Alia moiety is still a regular icosahedron. For Al13I Ontop cluster, the Al13 moiety has a shrinking trend to I, whereas in Al13I Bridge cluster it is distorted. Mulliken population analysis shows for the interaction of electrons between Al-I atoms in Al13I cluster not only there exists an ionic bonding but there is a covalent bonding. Part of electrons in the Alia cluster transfer to I as Al13 cluster and I atom combine. The order of the strength of covalent bonding between Al13 moiety and I in Al13I cluster isomers is Al13IBridge〉Al13IHollow〉Al13I Ontop. Further analysis of electric structures of Al13 and Al13I clusters indicates a higher stability of Al13I cluster than Al13 cluster can be attributed to the s-p hybridization of 3s and 3p electrons of Al in Al13 moiety induced by 1 doped, which leads to fewer electrons N（EF） at EF in Al13I and a larger energy gap △EH-L between HOMO and LUMO levels in Al13I cluster. The distinguish of structural stability of Al13I cluster isomers mainly originates from their different magnitudes .in decrease of N（EF） and increase of △EH-L relative to Al13 cluster. The fewest N（EF） and the largest △EH-L are responsible for the high stability of Al13I Bridge cluster.展开更多
A reciprocal theorem of dynamics for potential flow problems is first derived by means of the Laplace transform in which the compressibility of water is taken into account. Based on this theorem, the corresponding tim...A reciprocal theorem of dynamics for potential flow problems is first derived by means of the Laplace transform in which the compressibility of water is taken into account. Based on this theorem, the corresponding time-space boundary integral equation: is obtained. Then, a set of time domain boundary element equations with recurrence form is immediately formulated through discretization in both time and boundary. After having carried out the numerical calculation two solutions are found in which a rigid semicircular cylinder and a rigid wedge with infinite length suffer normal impact on the surface of a half-space fluid. The results show that the present method is more efficient than the previous ones.展开更多
对比 Fe Pc研究了标题配合物 Fe Pz(dtn) 4和 Fe Pz(dcdtn) 4的电子结构及吸收光谱 .发现 Fe Pc大环外围硫原子及氯原子取代均导致吸收光谱的 B带与 Q带能差减小 .UHF- ZINDO/1全优化计算证明 :标题配合物和 Fe Pc分子的基态均为自旋三...对比 Fe Pc研究了标题配合物 Fe Pz(dtn) 4和 Fe Pz(dcdtn) 4的电子结构及吸收光谱 .发现 Fe Pc大环外围硫原子及氯原子取代均导致吸收光谱的 B带与 Q带能差减小 .UHF- ZINDO/1全优化计算证明 :标题配合物和 Fe Pc分子的基态均为自旋三重态 ,且三者基态与最低能量自旋单态的能差相近 ,基态结合能的绝对值按 Fe Pc>Fe Pz(dtn) 4>Fe Pz(dcdtn) 4顺序依次减小 ,铁原子的净电荷按 Fe Pc<Fe Pz(dtn) 4<Fe Pz(dcdtn) 4顺序依次增多 .多组态 CI研究表明 ,三者的吸收带在本质上属于 Pz大环的π→π*跃迁 ,且伴随有弱的 d- d跃迁 .展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10625416）.
文摘The electronic structures and optical properties of B3 ZnO series of Zn4X4-yMy（X ：O, S, Se or Te; M = N, Sb, C1 or I; y = 0 or 1） are studied by first-principles calculations using a pseudopotential plane-wave method. The results show that Zn d-X p orbital interactions play an important role in the p-type doping tendency in zinc-based Ⅱ-Ⅵ semiconductors. In ZnX, with increasing atomic number of X, Zn d-X p orbital interactions decrease and Zn s-X p orbital interactions increase. Additionally, substituting group-V elements for X will reduce the Zn d-X p orbital interactions while substituting group-VII elements for X will increase the Zn d-X p orbital interactions. The results also show that group-V-doped ZnX and group-Ⅷ-doped ZnX exhibit different optical behaviours due to their different orbital interaction effects.
基金Project supported by the National Natural Science Foundation of China (Grant Nos 10574053 and 10674053)the 2004 NCET and 2003 EYTP of MOE of China, the National Basic Research Program of China (Grant Nos 2005CB724400 and 2001CB711201)the Cultivation Fund of the Key Scientific and Technical Innovation Project, China (Grant No 2004-295)
文摘The equilibrium lattice constant, the cohesive energy and the electronic properties of light metal hydrides LiXH3 and XLiH3 （X = Be, B or C） with perovskite lattice structures have been investigated by using the pseudopotential plane-wave method. Large energy gap of LiBeH3 indicates that it is insulating, but other investigated hydrides are metallic. The pressure-induced metallization of LiBeH3 is found at about 120 GPa, which is attributed to the increase of Be-p electrons with pressure. The electronegativity of the p electrons of X atom is responsible for the metallicity of the investigated LiXH3 hydrides, but the electronegativity of the s electrons of X atom plays an important role in the metallicity of the investigated XLiH3 hydrides. In order to deeply understand the investigated hydrides, their optical properties have also been investigated. The optical absorption of either LiBeH3 or BeLiH3 has a strong peak at about 5 eV, showing that their optical responses are qualitatively similar. It is also found that the optical responses of other investigated hydrides are stronger than those of LiBeH3 and BeLiH3 in lower energy ranges, especially in the case of CLiH3.
基金Supported by EPSRC/FSC (EP/I502033/1) and Leverhulme Trust (ECF/40348), UK
文摘Two floating structures in close proximity are very commonly seen in offshore engineering. They are often subjected to steep waves and, therefore, the transient effects on their hydrodynamic features are of great concem. This paper uses the quasi arbitrary Lagrangian Eulerian finite element method （QALE-FEM）, based on the fully nonlinear potential theory （FNPT）, to numerically investigate the interaction between two 3-D floating structures, which undergo motions with 6 degrees of freedom （DOFs）, and are subjected to waves with different incident angles. The transient behaviours of floating structures, the effect of the accompanied structures, and the nonlinearity on the motion of and the wave loads on the structures are the main focuses of the study. The investigation reveals an important transient effects causing considerably larger structure motion than that in steady state. The results also indicate that the accompanied structure in close proximity enhances the interaction between different motion modes and results in stronger nonlinearity causing 2hal-order component to be of similar significance to the fundamental one.
文摘Many materials have been used in nanostructured devices;the goal of attaining high-efficiency thin-film solar cells in such a way has yet to be achieved. Heterojunctions based on ZnO/Cu2O oxides have recently emerged as promising materials for high-efficiency nanostructured devices. In this work, we are interested in the characterization of the surface and interface through nano-scale modeling based on ab initio (Density Functional Theory (DFT), Local Density Approximation (LDA), Generalized Gradient Approximation (GGA-PBE), and Pseudopotential (PP)). This study aims also to build a supercell containing a ZnO/Cu2O heterojunction and study the structural properties and the discontinuity of the valence band (band offset) from a semiconductor to an-other. We investigate crystal terminations of ZnO (0001) and Cu2O (0001). We calculate the energies of the polar surfaces and the work function in the c-axis for both oxides. We built a zinc oxide layer in the wurtzite structure along the [0001] direction, on which we placed a copper oxide layer in the hexagonal structure (CdI2-type). We choose the method of Van de Walle and Martin to calcu-late the energy offset. This approach fits well with the DFT. Our calculations give us a value that corresponds to other experimental and theoretical values.
基金supported by the National Natural Science Foundation of China (Grants Nos 10574053 and 10674053)2004 NCET and 2003 EYTP of Ministry of Education of China,National Basic Research Program of China (Grant Nos 2005CB724400 and 2001CB711201)+2 种基金the Cultivation Fund of the Key Scientific and Technical Innovation Project (Grant No 2004-295)2007 Cheung Kong Scholars Programme of ChinaChangjiang Scholar and Innovative Research Team in University of China (Grant NoIRT0625)
文摘This paper studies the effects of He atom on the spin-polarized electronic properties of nickel under pressures using ab initio pseudopotential plan-wave method. Under high pressures, the compound of NiHeo.25 can exist and helium- bubble can not create in Ni. A pressure-induced ferromagnetic to paramagnetic phase transition has been predicted in NiHeo.25 at about 218 GPa. It is found that under pressures, the magnetic property of Ni atoms is more strongly affected by He atom than by H atom and that the behaviour of He atom in Ni are completely different from that of H atom, like the bonding characteristics and the electron transfer.
基金This work was supported by the Science & Technology Major Programs of Ministry of Education of China (No. 101139)
文摘Using first-principles pseudo-potential plane wave method, the energetics, geometrical and electronic structures of three Al13I cluster isomers were calculated. The calculation results of the binding energy indicate Al13I cluster is more stable than Al13 cluster although its electrons are not a magic number as in Alia cluster, and among Al13I cluster isomers the ＂Bridge＂ structure is the most stable, the second is the ＂Ontop＂ structure, and the worst is the ＂Hollow＂ structure. By analyzing the geometrical structures of Al13I cluster isomers, it is found that after I atom and Al13 cluster combine the geometrical structures of Al13 moieties are changed besides Al13I Hollow cluster, in which the Alia moiety is still a regular icosahedron. For Al13I Ontop cluster, the Al13 moiety has a shrinking trend to I, whereas in Al13I Bridge cluster it is distorted. Mulliken population analysis shows for the interaction of electrons between Al-I atoms in Al13I cluster not only there exists an ionic bonding but there is a covalent bonding. Part of electrons in the Alia cluster transfer to I as Al13 cluster and I atom combine. The order of the strength of covalent bonding between Al13 moiety and I in Al13I cluster isomers is Al13IBridge〉Al13IHollow〉Al13I Ontop. Further analysis of electric structures of Al13 and Al13I clusters indicates a higher stability of Al13I cluster than Al13 cluster can be attributed to the s-p hybridization of 3s and 3p electrons of Al in Al13 moiety induced by 1 doped, which leads to fewer electrons N（EF） at EF in Al13I and a larger energy gap △EH-L between HOMO and LUMO levels in Al13I cluster. The distinguish of structural stability of Al13I cluster isomers mainly originates from their different magnitudes .in decrease of N（EF） and increase of △EH-L relative to Al13 cluster. The fewest N（EF） and the largest △EH-L are responsible for the high stability of Al13I Bridge cluster.
基金This project is financially supported by the National Education Foundation of China.
文摘A reciprocal theorem of dynamics for potential flow problems is first derived by means of the Laplace transform in which the compressibility of water is taken into account. Based on this theorem, the corresponding time-space boundary integral equation: is obtained. Then, a set of time domain boundary element equations with recurrence form is immediately formulated through discretization in both time and boundary. After having carried out the numerical calculation two solutions are found in which a rigid semicircular cylinder and a rigid wedge with infinite length suffer normal impact on the surface of a half-space fluid. The results show that the present method is more efficient than the previous ones.
