The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory （DFT）. Mulli...The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory （DFT）. Mulliken population analysis showed that atomic orbital hybridization occurs when forming chemical bonds. The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects.展开更多
Montmorillonite is a kind of clay mineral which often causes large deformation in soft-rock tunnel engineering and thus brings about safety problems in practice.To deal with these engineering safety problems,the physi...Montmorillonite is a kind of clay mineral which often causes large deformation in soft-rock tunnel engineering and thus brings about safety problems in practice.To deal with these engineering safety problems,the physical and chemical properties of montmorillonite should be studied from basic viewpoints.We study the atomic and electronic structures of montmorillonite by using density-functional theory within the local-density approximation （LDA）.The results of calculation show that Al-O bond lengths are longer than Si-O bond lengths.It is found that both the valence band maximum （VBM） and the conduction band minimum （CBM） of montmorillonite are at point Г,and the calculated direct band gap of montmorillonite is 5.35 eV. We show that the chemical bonding between cations and oxygen anions in montmorillonite is mainly ionic,accompanied as well by a minor covalent component.It is pointed out that the VBM and CBM of montmorillonite consist of oxygen 2p and cation s states,respectively.Our calculated results help to understand the chemical and physical properties of montmorillonite,and are expected to be a guide for solving the problem of large deformation of soft-rock tunnels.展开更多
In this article, using the contraction mapping principle and the shooting method, the authors obtain the existence and uniqueness of the local solution and the global solution to a class of quasilinear elliptic system...In this article, using the contraction mapping principle and the shooting method, the authors obtain the existence and uniqueness of the local solution and the global solution to a class of quasilinear elliptic systems with p-Laplacian as its principal. They also obtain the continuous dependence of the solutions on the boundary data.展开更多
There are many long-term and short-term prediction methods of Total Electron Content(TEC) that need to be tested for each specific region. Recently, much attention has been paid to testing TEC models in high-, low-lat...There are many long-term and short-term prediction methods of Total Electron Content(TEC) that need to be tested for each specific region. Recently, much attention has been paid to testing TEC models in high-, low-latitude and equatorial regions. This paper compares the TEC prediction methods in the midlatitude zone according to the data of the Juliusruh, Rostov, Manzhouli stations in 2008 and 2015. For a long-term prediction, the IRI-Plas and Ne Quick models are compared with the Global Ionospheric Maps(GIM) presented by the Jet Propulsion Laboratory(JPL) and the Technical University of Catalonia(UPC).For a short-term prediction, the Standard Persistence Model(SPM) method, a 27 day median model, and the proposed short-term prediction method are compared for one day ahead. It is shown that for all stations the IRI-Plas model provides better compliance with GIM maps than the Ne Quick model irrespective of a solar activity level. An average absolute error lays in the range of 3 e3.5 TECU, relative root square mean(RMS) error in the range of 22 e27% in 2015 and 1.7 e2 TECU, 20 e25% in 2008. For the Ne Quick model, these estimates were 6.7 e8.2 TECU and 42 e45% in 2015 and 2.2 e3.6 TECU, 30 e37% in2008. For the short-term forecast, the best results were obtained by the SPM method with an average absolute error in the range of 1.95 e2.15 TECU in 2015 and 0.59 e0.98 TECU in 2008, a relative RMS error in the range of 17 e21% in 2015, 11.5 e15% in 2008. For the proposed short-term prediction method, these errors were 2.04 e2.2 TECU and 12 e14% in 2015 and 0.7 e1.0 TECU, 7 e11% in 2008. Using medians, the errors were 3.1 e3.4 TECU and 17 e21% in 2015 and 1.0 e1.3 TECU, 10 e15% in 2008. The dependence of results on the Dst-index was obtained.展开更多
The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory（DFT） and further analyz...The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory（DFT） and further analyzed in detail. The calculation results reveal that the O in spodumene is the most active and easily links with H＋in the water, but the active Li is very low, so it is better to add activator to increase the concentrate grade and recovery rate of spodumene in the flotation process. Si–O bonds in spodumene crystal are mainly covalent, since the covalency of Al–O bonds is stronger than that of Li–O bonds,and minerals dissociate along the weakest Li–O bonds. In addition, the study of the frontier orbital indicates that both O and Si atoms have large contribution to the frontier orbital in the spodumene crystal. Oleate and dodecylamine are used as the collectors of spodumene. The results contribute to the understanding of crystal structures of spodumene, and can be used in guiding related practical applications.展开更多
基金supported by the National Natural Science Foundation of China (E5057201)Heilongjiang Provincial Scientific and Technological Projects
文摘The electronic structure and optical properties of CdGeAs2 were calculated by the first principle method using ultra-soft pseudo-potential approach of the plane wave based upon density functional theory （DFT）. Mulliken population analysis showed that atomic orbital hybridization occurs when forming chemical bonds. The relationship between inter-band transition and optical properties was analyzed to provide a theoretical basis for investigating or controlling CdGeAs2 crystal defects.
基金Project supported by the National Key Basic Research Program of China (Grant No 2006CB202200)the Program for Changjiang Scholars and Innovative Research Team in University of China (Grant No IRT0656)the National Natural Science Foundation of China (Grant No 50490270)
文摘Montmorillonite is a kind of clay mineral which often causes large deformation in soft-rock tunnel engineering and thus brings about safety problems in practice.To deal with these engineering safety problems,the physical and chemical properties of montmorillonite should be studied from basic viewpoints.We study the atomic and electronic structures of montmorillonite by using density-functional theory within the local-density approximation （LDA）.The results of calculation show that Al-O bond lengths are longer than Si-O bond lengths.It is found that both the valence band maximum （VBM） and the conduction band minimum （CBM） of montmorillonite are at point Г,and the calculated direct band gap of montmorillonite is 5.35 eV. We show that the chemical bonding between cations and oxygen anions in montmorillonite is mainly ionic,accompanied as well by a minor covalent component.It is pointed out that the VBM and CBM of montmorillonite consist of oxygen 2p and cation s states,respectively.Our calculated results help to understand the chemical and physical properties of montmorillonite,and are expected to be a guide for solving the problem of large deformation of soft-rock tunnels.
文摘In this article, using the contraction mapping principle and the shooting method, the authors obtain the existence and uniqueness of the local solution and the global solution to a class of quasilinear elliptic systems with p-Laplacian as its principal. They also obtain the continuous dependence of the solutions on the boundary data.
文摘There are many long-term and short-term prediction methods of Total Electron Content(TEC) that need to be tested for each specific region. Recently, much attention has been paid to testing TEC models in high-, low-latitude and equatorial regions. This paper compares the TEC prediction methods in the midlatitude zone according to the data of the Juliusruh, Rostov, Manzhouli stations in 2008 and 2015. For a long-term prediction, the IRI-Plas and Ne Quick models are compared with the Global Ionospheric Maps(GIM) presented by the Jet Propulsion Laboratory(JPL) and the Technical University of Catalonia(UPC).For a short-term prediction, the Standard Persistence Model(SPM) method, a 27 day median model, and the proposed short-term prediction method are compared for one day ahead. It is shown that for all stations the IRI-Plas model provides better compliance with GIM maps than the Ne Quick model irrespective of a solar activity level. An average absolute error lays in the range of 3 e3.5 TECU, relative root square mean(RMS) error in the range of 22 e27% in 2015 and 1.7 e2 TECU, 20 e25% in 2008. For the Ne Quick model, these estimates were 6.7 e8.2 TECU and 42 e45% in 2015 and 2.2 e3.6 TECU, 30 e37% in2008. For the short-term forecast, the best results were obtained by the SPM method with an average absolute error in the range of 1.95 e2.15 TECU in 2015 and 0.59 e0.98 TECU in 2008, a relative RMS error in the range of 17 e21% in 2015, 11.5 e15% in 2008. For the proposed short-term prediction method, these errors were 2.04 e2.2 TECU and 12 e14% in 2015 and 0.7 e1.0 TECU, 7 e11% in 2008. Using medians, the errors were 3.1 e3.4 TECU and 17 e21% in 2015 and 1.0 e1.3 TECU, 10 e15% in 2008. The dependence of results on the Dst-index was obtained.
基金financially supported by the National Natural Science Foundation of China (No. 51104070)the Special Funds for Postgraduate Student Innovation Program of Jiangxi University of Science and Technology (No. YC2012-X07)the Special Funds for Postgraduate Student Innovation Program of Jiangxi province (No. YC2013-S183)
文摘The band structure, density of states, Mulliken populations, and frontier orbital of spodumene crystal were calculated using the first-principles method based on the density functional theory（DFT） and further analyzed in detail. The calculation results reveal that the O in spodumene is the most active and easily links with H＋in the water, but the active Li is very low, so it is better to add activator to increase the concentrate grade and recovery rate of spodumene in the flotation process. Si–O bonds in spodumene crystal are mainly covalent, since the covalency of Al–O bonds is stronger than that of Li–O bonds,and minerals dissociate along the weakest Li–O bonds. In addition, the study of the frontier orbital indicates that both O and Si atoms have large contribution to the frontier orbital in the spodumene crystal. Oleate and dodecylamine are used as the collectors of spodumene. The results contribute to the understanding of crystal structures of spodumene, and can be used in guiding related practical applications.
