The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show th...The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration election structure on the surface of of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy展开更多
In this paper, the effective pyroelectric coefficient and polarization offset of the compositionally step-like graded multilayer ferroelectric structures have been studied by use of the first-principles approach. It i...In this paper, the effective pyroelectric coefficient and polarization offset of the compositionally step-like graded multilayer ferroelectric structures have been studied by use of the first-principles approach. It is exhibited that the dielectric gradient has a nontrivial influence on the effective pyroelectric coefficient, but has a little influence on the polarization offset; and the polarization gradient plays an important role in the abnormal hysteresis loop phenomenon of the co.mpositionally step-like graded ferroelectric structures. Moreover, the origin of the polarization offset is explored,which can be attributed to the polarization gradient in the compositionally step-like graded structure.展开更多
Within the t-J model, the charge transport and spin response of the doped bilayer triangular antiferromagnetare studied by considering the bilayer interaction. Although the bilayer interaction leads to the band splitt...Within the t-J model, the charge transport and spin response of the doped bilayer triangular antiferromagnetare studied by considering the bilayer interaction. Although the bilayer interaction leads to the band splitting in theelectronic structure, the qualitative behaviors of the physical properties are the same as in the single layer case. Theconductivity spectrum shows the low-energy peak and unusual midinfrared band, the temperature-dependent resistivityis characterized by the nonlinearity metallic-like behavior in the higher temperature range and the deviation from themetallic-like behavior in the lower temperature range and the commensurate neutron scattering peak near the half-fillingis split into six incommensurate peaks in the underdoped regime, with the incommensurability increasing with the holeconcentration at lower dopings, and saturating at higher dopings.展开更多
Ab initio within the full potential linearized augmented plane wave （FP-LAPW） method with the GGA＋U approach is applied to study the electronic structures of two compounds NaK3（NpO2）4（SO4）4（H2O）2 and NaNpO2SO...Ab initio within the full potential linearized augmented plane wave （FP-LAPW） method with the GGA＋U approach is applied to study the electronic structures of two compounds NaK3（NpO2）4（SO4）4（H2O）2 and NaNpO2SO4H2O. The present calculations show that the major part of the spin magnetic moment in these two compounds is from Np（V） ions, and the origin of the cation-cation interactions between Np comes from the spin polarization effect within Np-ONv-Np bonds.展开更多
Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe...Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe 3d, while that of hexagonal pyrrhotite is from Fe 3d, Fe 3p and S 3s. The hexagonal pyrrhotite is more reactive than monoclinic pyrrhotite because of large density of states near the Fermi level. The hexagonal pyrrhotite shows antiferromagnetism. S—Fe bonds mainly exist in monoclinic pyrrhotite as the covalent bonds, while hexagonal pyrrhotite has no covalency. The main contributions of higest occupied molecular orbital(HOMO) and lowest unoccupied molecular obital(LUMO) for monoclinic pyrrhotite come from S and Fe. The main contribution of HOMO for hexagonal pyrrhotite comes from Fe, while that of LUMO comes from S. The coefficient of Fe atom is much larger than that of S atom of HOMO for hexagonal pyrrhotite, which contributes to the adsorption of Ca OH+ on the surface of hexagonal pyrrhotite when there is lime. As a result, lime has the inhibitory effect on the floatation of hexagonal pyrrhotite and the coefficient of Fe is very close to that of S for monoclinic pyrrhotite. Therefore, the existence of S prevents the adsorption of Ca OH+on the surface of monoclinic pyrrhotite, which leads to less inhibitory effect on the flotation of monoclinic pyrrhotite.展开更多
In the work, we studied the effect of the plasma of a runaway electron preionized （REP） diffuse discharge （DD） on the composition, structure, and properties of ST3PS steel surface layers. Voltage pulses with an in...In the work, we studied the effect of the plasma of a runaway electron preionized （REP） diffuse discharge （DD） on the composition, structure, and properties of ST3PS steel surface layers. Voltage pulses with an incident wave amplitude of up to 30 kV, FWHM of around 4 ns, and rise time of around 2.5 ns were applied to the gap in an inhomogeneous electric field. The ST3PS steel specimens exposed to this type of discharge revealed changes in their defect subsystem, suggesting that the runaway electron preionized diffuse discharge provides surface hardening of the steel.展开更多
Systematic studies of the transport properties of La0.67Ca0.33Mn1- FexO3 (x=0?0.3) systems showed that with x increasing Fe-doping content x the resistance increases and the insulator-metal transition temperature move...Systematic studies of the transport properties of La0.67Ca0.33Mn1- FexO3 (x=0?0.3) systems showed that with x increasing Fe-doping content x the resistance increases and the insulator-metal transition temperature moves to lower temperature. For small doping content, the transport property satisfies metal transport behavior below the transition tem- perature, and above the transition temperature it satisfies the small polaron model. This behavior can be explained by Fe3+ doping, which easily forms Fe3+-O2 -Mn4+channel, suppressing the double exchange Mn3+-O2 -Mn4+ channel and enhancing ? ? the spin scattering of Mn ions induced by antiferromagnetic clusters of Fe ions.展开更多
This article reports first-principles band structure calculations for RMn6Sn6 (R= Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA),and yields results ...This article reports first-principles band structure calculations for RMn6Sn6 (R= Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA),and yields results showing that both TbMn6Sn6 and DyMn6Sn6 are ferrimagnetic compounds with antiparallel aligned moments of R and Mn atoms. In this research the 4f states of R atoms are treated as localized states,i. e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43μB and 2.38μB, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28μB and 11.20μB. All the calculation findings accorded well with experimental results.展开更多
The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<...The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB> (NITmPy = 2 - (3' - Pyridy1) -4, 4, 5, 5 - tetramethylimidazolin - 1 - oxy1 - 3 - oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB>. It is found that [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB> is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 μ<SUB>B</SUB>) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Cu and O atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019 μ<SUB>B</SUB>). The sign alternation of the magnetic moment along zthe pyridyl ring is obtained, which agrees with experiments.展开更多
基金Project(20047) supported by the Foundation of National Excellent Doctoral Dissertation of China Project(50204013)supported by the National Natural Science Foundation of China
文摘The electron structure of FeS2 surface （100） was computed by DFT （density function theory） and the process of electron transfer in sulfide flotation was simulated through ab-initio calculation. The results show that the interaction between xanthate and FeS2 is controlled by the energy of valence band. The products and degree of the reaction depend on the density of state of valence band and concentration election structure on the surface of of positive hole in valence band. Interaction between xanthate and pyrite can be changed by modifying the of the surface of pyrite. Xanthate is adsorbed on the surface of intrinsic pyrite. But the amount of xanthate adsorbed the pyrite with sulfur vacancy is more than that on the surface of the intrinsic pyrite due to the higher electron and vacancy density. Xanthate is not adsorbed on the surface of pyrite with Fe vacancy because of its high Fermi energy
文摘In this paper, the effective pyroelectric coefficient and polarization offset of the compositionally step-like graded multilayer ferroelectric structures have been studied by use of the first-principles approach. It is exhibited that the dielectric gradient has a nontrivial influence on the effective pyroelectric coefficient, but has a little influence on the polarization offset; and the polarization gradient plays an important role in the abnormal hysteresis loop phenomenon of the co.mpositionally step-like graded ferroelectric structures. Moreover, the origin of the polarization offset is explored,which can be attributed to the polarization gradient in the compositionally step-like graded structure.
文摘Within the t-J model, the charge transport and spin response of the doped bilayer triangular antiferromagnetare studied by considering the bilayer interaction. Although the bilayer interaction leads to the band splitting in theelectronic structure, the qualitative behaviors of the physical properties are the same as in the single layer case. Theconductivity spectrum shows the low-energy peak and unusual midinfrared band, the temperature-dependent resistivityis characterized by the nonlinearity metallic-like behavior in the higher temperature range and the deviation from themetallic-like behavior in the lower temperature range and the commensurate neutron scattering peak near the half-fillingis split into six incommensurate peaks in the underdoped regime, with the incommensurability increasing with the holeconcentration at lower dopings, and saturating at higher dopings.
基金The project supported by National Natural Science Foundation of China under Grant Nos. 10574048 and 20490210
文摘Ab initio within the full potential linearized augmented plane wave （FP-LAPW） method with the GGA＋U approach is applied to study the electronic structures of two compounds NaK3（NpO2）4（SO4）4（H2O）2 and NaNpO2SO4H2O. The present calculations show that the major part of the spin magnetic moment in these two compounds is from Np（V） ions, and the origin of the cation-cation interactions between Np comes from the spin polarization effect within Np-ONv-Np bonds.
基金Project supported by the Open Foundation of Guangxi Key Laboratory for Advanced Materials and Manufacturing Technology,China
文摘Electronic structures of monoclinic and hexagonal pyrrhotite were studied using density functional theory method,together with their flotation behavior. The main contribution of monoclinic pyrrhotite is mainly from Fe 3d, while that of hexagonal pyrrhotite is from Fe 3d, Fe 3p and S 3s. The hexagonal pyrrhotite is more reactive than monoclinic pyrrhotite because of large density of states near the Fermi level. The hexagonal pyrrhotite shows antiferromagnetism. S—Fe bonds mainly exist in monoclinic pyrrhotite as the covalent bonds, while hexagonal pyrrhotite has no covalency. The main contributions of higest occupied molecular orbital(HOMO) and lowest unoccupied molecular obital(LUMO) for monoclinic pyrrhotite come from S and Fe. The main contribution of HOMO for hexagonal pyrrhotite comes from Fe, while that of LUMO comes from S. The coefficient of Fe atom is much larger than that of S atom of HOMO for hexagonal pyrrhotite, which contributes to the adsorption of Ca OH+ on the surface of hexagonal pyrrhotite when there is lime. As a result, lime has the inhibitory effect on the floatation of hexagonal pyrrhotite and the coefficient of Fe is very close to that of S for monoclinic pyrrhotite. Therefore, the existence of S prevents the adsorption of Ca OH+on the surface of monoclinic pyrrhotite, which leads to less inhibitory effect on the flotation of monoclinic pyrrhotite.
文摘In the work, we studied the effect of the plasma of a runaway electron preionized （REP） diffuse discharge （DD） on the composition, structure, and properties of ST3PS steel surface layers. Voltage pulses with an incident wave amplitude of up to 30 kV, FWHM of around 4 ns, and rise time of around 2.5 ns were applied to the gap in an inhomogeneous electric field. The ST3PS steel specimens exposed to this type of discharge revealed changes in their defect subsystem, suggesting that the runaway electron preionized diffuse discharge provides surface hardening of the steel.
基金Project supported by the National Natural Science Foundation ofChina (No. 10274049) Foundation of the Natural Science of Zhe-jiang Province (Nos. RC015056 and 502122) Science & Tech-nology Development Foundation of the Education Committee of Sh-anghai Municipality (No. 02AK42)and the Shanghai LeadingAcademic Discipline Program (No. 01A16)
文摘Systematic studies of the transport properties of La0.67Ca0.33Mn1- FexO3 (x=0?0.3) systems showed that with x increasing Fe-doping content x the resistance increases and the insulator-metal transition temperature moves to lower temperature. For small doping content, the transport property satisfies metal transport behavior below the transition tem- perature, and above the transition temperature it satisfies the small polaron model. This behavior can be explained by Fe3+ doping, which easily forms Fe3+-O2 -Mn4+channel, suppressing the double exchange Mn3+-O2 -Mn4+ channel and enhancing ? ? the spin scattering of Mn ions induced by antiferromagnetic clusters of Fe ions.
文摘This article reports first-principles band structure calculations for RMn6Sn6 (R= Tb, Dy). The calculation uses the linear muffin-tin orbitals (LMTO) method in the atomic-sphere-approximation (ASA),and yields results showing that both TbMn6Sn6 and DyMn6Sn6 are ferrimagnetic compounds with antiparallel aligned moments of R and Mn atoms. In this research the 4f states of R atoms are treated as localized states,i. e., the hybridization of 4f states with other valence electrons is neglected. The moments of Mn in both compounds were determined to be 2.43μB and 2.38μB, respectively. The considerably small additional moments for Mn from the spin-orbit coupling indicates that the spin-orbital coupling is not dominated for Mn atoms. The total moments of Tb and Dy atoms are 10.28μB and 11.20μB. All the calculation findings accorded well with experimental results.
文摘The full-potential linearized augmented plane wave (FPLAPW) method with the generalized gradient approximations (GGA) is applied to study the compound [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB> (NITmPy = 2 - (3' - Pyridy1) -4, 4, 5, 5 - tetramethylimidazolin - 1 - oxy1 - 3 - oxide). The total density of states (DOS) and the partial density of states (pDOS) are calculated to explain the electronic and the magnetic properties of [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB>. It is found that [Cu(NTTmPy)<SUB>2</SUB>(N<SUB>3</SUB>)<SUB>2</SUB>]<SUB>n</SUB> is stable in the ferromagnetic state and the magnetic moment of the molecule mainly comes from the Cu atoms (0.518 μ<SUB>B</SUB>) with partial contribution from N, O atoms of nitronyl nitroxide radicals. There exist orbital hybridization between 3d orbital of Cu and p orbitals of N(1) (from pyridyl rings of the NITmPy ligands) and N(4) (from azido group) and the weak direct exchange interactions between Cu and O atoms of nitronyl nitroxides. In addition, the bridging carbon atom (C(6)) carries a significant negative spin density (-0.019 μ<SUB>B</SUB>). The sign alternation of the magnetic moment along zthe pyridyl ring is obtained, which agrees with experiments.
