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Investigations of the Optical and EPR Spectra for Cr^{3+} Ions in Diammonium Hexaaqua Magnesium Sulphate Single Crystal

100%
Wei Q.
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issue 4
670-672
EN
The relations between spin-Hamiltonian parameters and local structure around Cr^{3+} in diammonium hexaaqua magnesium sulphate single crystal were established. On the basis of this, the spin-Hamiltonian parameters, optical spectra and the local structure were investigated successfully. The calculated results are in good agreement with experimental data. This shows that the distortion model adopted in this paper is reasonable.
2
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Investigations of the EPR and Optical Spectra for VO^{2+} in C_3H_7NO_2 Powders

100%
Wei Q.
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issue 6
962-964
EN
The EPR and optical spectra for VO^{2+} in C_3 H_7 NO_2 powders are calculated from complete diagonalization method and perturbation theory method, respectively. The calculated results are in good agreement with observed values. The negative signs of hyperfine structure constants A_∥ and A_⊥ for VO^{2+} in C_3 H_7 NO_2 powders are also suggested from the calculations.
3
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Spin-Spin and Spin-Other-Orbit Interactions of Spin-Hamiltonian Parameters for 3d^{2(8)} Ions in Al_2O_3 Crystals

51%
Wei Q., Guo L., Yang Z., Wei B.
Acta Physica Polonica A
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2011
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vol. 119
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issue 6
857-859
EN
By considering weaker magnetic interactions (including spin-spin and spin-other-orbit interactions) in Hamiltonian, the spin-Hamiltonian parameters, including the zero-field splitting parameter D and g factors (g_∥, g_⊥) for 3d^{2(8)} ions in Al_2O_3 crystals have been investigated. The results show that the contributions to D, g_∥ and g_⊥ from the spin-orbit interaction are dominant. The contributions from weaker magnetic interactions to D decrease (increase) with increasing charge of impurity ions for 3d^2 (3d^8) ions.
4
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A First Principle Study of Antifluorite Be_2X (X = C, Si) Polymorph

51%
Yan H., Wei Q., Chang S., Guo P.
Acta Physica Polonica A
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2011
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vol. 119
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issue 3
442-446
EN
The crystal structure, electronic, and mechanical properties of antifluorite Be_2X (X = C, Si) are calculated using the first-principles method based on density functional theory. Our calculated lattice parameters at equilibrium volume are in good agreement with the experimental data and other theoretical calculations. In order to obtain further information, the mechanical properties including bulk modulus, shear modulus, Young's modulus, and Poisson's ratio are deduced from calculated elastic constants. Meanwhile, the sound velocity and Debye temperature are also predicted. The bonding nature in Be_2X (X = C, Si) is a complex mixture of covalent and ionic characters.
5
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A New Potential Superhard Phase of OsN_2

39%
Fan Q., Wei Q., Yan H., Zhang M., Zhang D., Zhang J.
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vol. 126
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issue 3
740-747
EN
A new phase of C2/m OsN_2 is proposed in this paper. The crystal structure, elasticity and electronic properties of C2/m OsN_2 were studied by first-principles calculations. The elastic constants, the elastic moduli (B, G, and E) and Poisson's ratio v of OsN_2 have been investigated. From the first-principles calculations, we find that C2/m OsN_2 is metallic and mechanically stable. The quasi-harmonic Debye model, using a set of total energy versus molar volume obtained from the first-principles calculations, is applied to the study of the thermal and vibrational effects. The dependence of structural parameters, thermal expansions, heat capacities, Grüneisen parameters and Debye temperatures on the temperature and pressure are obtained in the whole pressure range from 0 to 80 GPa and temperature range from 0 to 800 K as well as compared with available data.
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