By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be anoth...By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I41/amd VO2 are determined by geometry optimization. The energy band structure shows that the I41/amd VO2 should be a metal. Furthermore, the upper valence band has dominant 2p-orbital characters, but the lower conduction band shows distinctive 3d-orbital characters. Obvious hybridization between the O-2p and V-3d orbitals is observed.展开更多
A new complex Cu2（o-C6H5COC6H5COO）4（C10H8N2）2（H2O）2 with 2-benzoylben- zoic acid and 2,2′-bipyridine as ligands has been synthesized in mixed methanol and water solvent. Crystal data are as follows： monoclinic...A new complex Cu2（o-C6H5COC6H5COO）4（C10H8N2）2（H2O）2 with 2-benzoylben- zoic acid and 2,2′-bipyridine as ligands has been synthesized in mixed methanol and water solvent. Crystal data are as follows： monoclinic, space group Co, a = 14.0133（14）, b = 16.0409（16）, c = 30.372（3） A, β = 100.8950（10）°, V = 6704.1（12） A3, Dc = 1.364 g/cm3, Z = 8,μ（MoKa） = 0.704 mml, F（000） = 2840, the final R= 0.0552 and wR = 0.1431. In the crystal structure, the whole molecule consists of two copper ions, four 2-benzoylbenzoic acid molecules, two 2,2′-bipyridine molecules and two water molecules. Each central copper ion is coordinated with two nitrogen atoms from one 2,2′-bipyridine molecule and three oxygen atoms from two 2-benzoylbenzoic acids and one water molecule, respectively, giving a distorted tetragonal pyramidal geometry. Thermal stability properties of the complex were investigated.展开更多
The effect of Ga_2O_3 on the structure and properties of calcium aluminate glasses fabricated by vacuum melting process was investigated by Raman spectrum, differential scanning calorimeter（DSC）, and infrared spectr...The effect of Ga_2O_3 on the structure and properties of calcium aluminate glasses fabricated by vacuum melting process was investigated by Raman spectrum, differential scanning calorimeter（DSC）, and infrared spectrum methods. The results show that calcium aluminate glass network only consists of [AlO_4] tetrahedral units. With the gradual addition of Ga_2O_3, the quantity of [GaO_4] tetrahedral units increases. Substitution of Ga_2O_3 for Al_2O_3 results in a decrease in Tg, Tx, and Tp, and an increase in the thermal stable index ΔT. Similarly, the absorption band around 3.0 μm obviously reduces and the transparency in 4.0-6.0 μm rapidly increases with increasing Ga_2O_3 content. However, the chemical stability of calcium aluminate glasses decreases if Ga_2O_3 is introduced due to the increasing of [GaO_4] units in the glass network.展开更多
Structure, magnetic properties, and thermal stability of ternary Sm1-xTmxCo5 compounds were studied via X-ray diffraction（XRD）, thermal magnetic analysis（TMA）, and magnetic measurements. XRD results show that all ...Structure, magnetic properties, and thermal stability of ternary Sm1-xTmxCo5 compounds were studied via X-ray diffraction（XRD）, thermal magnetic analysis（TMA）, and magnetic measurements. XRD results show that all the compounds have a main phase of hexagonal CaCu5-type crystal structure with small amount of impurity phases; increasing Tm content is associated with contraction of the hexagonal unit cell in the direction of the c axis and expansion of the a and b parameters. TMA results indicate that the Curie temperature（TC） of Sm1-xTmxCo5 compounds gets higher with the increase in Tm content.Magnetic measurements show that both the magnetic anisotropy field（HA） and the magnetization at an applied field of 7 T（M7 T） decrease with the increase of Tm content. However, the thermal stability of both the HAand M7 Tof all the Tm doped compounds is remarkably improved compared with that of the pure SmCo5 compound, leading to the result that both the M7 Tand HAof Sm0.8Tm0.2Co5 .2are higher than those of SmCo5 compound at 473 K, which indicates the good potential of Tm doped compound in the practical applications at elevated temperature.展开更多
We consider a modified Markov branching process incorporating with both state-independent immigration-migration and resurrection. The effect of state-independent immigration-migration is firstly in- vestigated in deta...We consider a modified Markov branching process incorporating with both state-independent immigration-migration and resurrection. The effect of state-independent immigration-migration is firstly in- vestigated in detail. The explicit expressions for the extinction probabilities and mean extinction times are presented. The ergodicity and stability properties of the process incorporating with resurrection structure are then investigated. The conditions for recurrence, ergodicity and exponential ergodicity are obtained. An explicit expression for the equilibrium distribution is also presented. As a preparation, the criteria for regularity and uniqueness for such structure are firstly established.展开更多
基金supported by the Science and Technology Plans of Tianjin(No.15PTSYJC00250)
文摘By using LDA＋U approach based on the density functional theory, the structural stability of I41/amd VO2 is investigated. According to the phonon dispersion and stability criteria, the I41/amd is suggested to be another possible and stable structure for the VO2. Lattice parameters of the I41/amd VO2 are determined by geometry optimization. The energy band structure shows that the I41/amd VO2 should be a metal. Furthermore, the upper valence band has dominant 2p-orbital characters, but the lower conduction band shows distinctive 3d-orbital characters. Obvious hybridization between the O-2p and V-3d orbitals is observed.
基金Supported by the Natural Science Foundation of Hunan Province (No. 11JJ9006)Key Project of Science and Technology Plan of Hunan Province (2012FJ2002)+1 种基金Science and Technology Plan of Hunan Province (2012GK3031, 2012WK3029)the Construct Program of Key Discipline in Hunan Province
文摘A new complex Cu2（o-C6H5COC6H5COO）4（C10H8N2）2（H2O）2 with 2-benzoylben- zoic acid and 2,2′-bipyridine as ligands has been synthesized in mixed methanol and water solvent. Crystal data are as follows： monoclinic, space group Co, a = 14.0133（14）, b = 16.0409（16）, c = 30.372（3） A, β = 100.8950（10）°, V = 6704.1（12） A3, Dc = 1.364 g/cm3, Z = 8,μ（MoKa） = 0.704 mml, F（000） = 2840, the final R= 0.0552 and wR = 0.1431. In the crystal structure, the whole molecule consists of two copper ions, four 2-benzoylbenzoic acid molecules, two 2,2′-bipyridine molecules and two water molecules. Each central copper ion is coordinated with two nitrogen atoms from one 2,2′-bipyridine molecule and three oxygen atoms from two 2-benzoylbenzoic acids and one water molecule, respectively, giving a distorted tetragonal pyramidal geometry. Thermal stability properties of the complex were investigated.
基金Funded by the National Natural Science Foundation of China(No.60808024)
文摘The effect of Ga_2O_3 on the structure and properties of calcium aluminate glasses fabricated by vacuum melting process was investigated by Raman spectrum, differential scanning calorimeter（DSC）, and infrared spectrum methods. The results show that calcium aluminate glass network only consists of [AlO_4] tetrahedral units. With the gradual addition of Ga_2O_3, the quantity of [GaO_4] tetrahedral units increases. Substitution of Ga_2O_3 for Al_2O_3 results in a decrease in Tg, Tx, and Tp, and an increase in the thermal stable index ΔT. Similarly, the absorption band around 3.0 μm obviously reduces and the transparency in 4.0-6.0 μm rapidly increases with increasing Ga_2O_3 content. However, the chemical stability of calcium aluminate glasses decreases if Ga_2O_3 is introduced due to the increasing of [GaO_4] units in the glass network.
基金financially supported by the State Key Development Program of Basic Research of China (No. 2010CB934600)State Key Laboratory of Advanced Metals and Materials (No. 2011-ZD02)the Project of Construction of Innovative Teams and Teacher Career Development for Universities and Colleges under Beijing Municipality (No. 009000543113507)
文摘Structure, magnetic properties, and thermal stability of ternary Sm1-xTmxCo5 compounds were studied via X-ray diffraction（XRD）, thermal magnetic analysis（TMA）, and magnetic measurements. XRD results show that all the compounds have a main phase of hexagonal CaCu5-type crystal structure with small amount of impurity phases; increasing Tm content is associated with contraction of the hexagonal unit cell in the direction of the c axis and expansion of the a and b parameters. TMA results indicate that the Curie temperature（TC） of Sm1-xTmxCo5 compounds gets higher with the increase in Tm content.Magnetic measurements show that both the magnetic anisotropy field（HA） and the magnetization at an applied field of 7 T（M7 T） decrease with the increase of Tm content. However, the thermal stability of both the HAand M7 Tof all the Tm doped compounds is remarkably improved compared with that of the pure SmCo5 compound, leading to the result that both the M7 Tand HAof Sm0.8Tm0.2Co5 .2are higher than those of SmCo5 compound at 473 K, which indicates the good potential of Tm doped compound in the practical applications at elevated temperature.
基金supported by National Natural Science Foundations of China (Grant Nos. 10771216 and 11071259)
文摘We consider a modified Markov branching process incorporating with both state-independent immigration-migration and resurrection. The effect of state-independent immigration-migration is firstly in- vestigated in detail. The explicit expressions for the extinction probabilities and mean extinction times are presented. The ergodicity and stability properties of the process incorporating with resurrection structure are then investigated. The conditions for recurrence, ergodicity and exponential ergodicity are obtained. An explicit expression for the equilibrium distribution is also presented. As a preparation, the criteria for regularity and uniqueness for such structure are firstly established.
