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  • 1
    Online Resource
    Online Resource
    Study on magnetic and optical properties of Mn-doped LiNbO3 by using the first principles
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 2015
    In:  Acta Physica Sinica Vol. 64, No. 9 ( 2015), p. 097102-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 64, No. 9 ( 2015), p. 097102-
    Abstract: According to density functional theory of first-principles calculation theory, we study systematically the structure, magnetism, electronic and optical properties of Mn-doped LiNbO3. The enthalpies of formation of LiNbO3, when substituting Li and Nb with Mn, are -8.340 and -8.0062 eV/atom, respectively. This means that the LiNbO3 after substitution of Li with Mn is more stable than that of Nb with Mn. And the magnetic moments of LiNbO3 in the substitution of Li with Mn is higher than that in substitution of Nb with Mn. Results of the density of states calculation show that the magnetism comes from Mn atom, and its magnetic moments is 4.3 μB. The rest of the magnetic moments may come from the contribution of the O and Nb atoms, because of the interactions of Mn-3d orbit with the O-2p and Nb-4d orbits. Optical absorption spectra show an improved optical response in the visible range in LiNbO3 by substituting Li with Mn. Results of analysis of oxygen vacancy in LiNbO3 show that oxygen vacancy can improve the magnetic moments of Mn-doped LiNbO3 system.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.64.097102
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 2015
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  • 2
    Online Resource
    Online Resource
    Potential energy curves and spectroscopic properties of GeS molecules: in ground states and low-lying excited states
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 2016
    In:  Acta Physica Sinica Vol. 65, No. 6 ( 2016), p. 063102-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 65, No. 6 ( 2016), p. 063102-
    Abstract: The potential energy curves (PECs) for ground state (X1+) and five low-lying electronic states (11-, 11, A1, 15+, 25+) of the GeS molecule have been studied by multi-reference configuration interaction (MRCI) plus Davidson correction (+Q) with all-electron basis set aug-cc-pv5Z. Results show that the 25+ state is an unstable repulsive state, and the others are bound states, and the six electronic states are dissociated along the same channel, Ge(3P)+S(3P). The adiabatic transition energy Te equilibrium bond length Re, dissociation energy De, harmonic frequency e, anharmonic constant exe, and equilibrium dipole moments are obtained by fitting the PECs for the X1+, 11-, 11, A1 and 15+ states. While Re is 2.034 , De 5.728 eV, e 571.73 cm-1, exe 1.6816 cm-1, the equilibrium dipole moment is 1.9593 Debye for the ground state. The values of Te are 25904.81, 26209.22, 32601.19, 43770.26 cm-1 for 11, 11, A1 and 15+ states, respectively; the values of Re are 2.313, 2.322, 2.188, 2.8790 for 11, 11, A1 and 15+ states, respectively; the values of De are 2.524, 2.487, 1.694, 0.3036 eV for 11-, 11, A1 and 15+ states, respectively; the values of e are 358.90, 353.08, 376.32, 134.96 cm-1 for 11-, 11, A1 and 15+ states, respectively; the values of exe are 1.2421, 1.2151, 1.6608, 1.9095 cm-1 for 11, 11, A1 and 15+ states, respectively, and the values of equilibrium dipole moments are 1.3178, 1.4719, 1.5917, -1.9785 Debye for 11-, 11, A1 and 15+ states, respectively. By solving the radial Schrdinger equation of nuclear motion, the 30 vibration levels and 30 inertial rotation constants (J=0) for X1+, 11-, 11, A1 and 15+ states are also obtained, and all of are in good agreement with the available experimental and other theoretical values.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.65.063102
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 2016
    Location Call Number Limitation Availability
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  • 3
    Online Resource
    Online Resource
    Potential energy curves and spectroscopic properties of SnO (X1Σ+, a3Π and A1Π) molecule
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 2014
    In:  Acta Physica Sinica Vol. 63, No. 8 ( 2014), p. 083102-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 63, No. 8 ( 2014), p. 083102-
    Abstract: Potential energy curves (PECs) for the ground state and the second excited state (a3Π and A1Π) of SnO molecule are calculated by using the multi-reference configuration interaction method (MRCI) and also considering Davidson correction’ multi-reference configuration interaction method with aug-cc-pvTZ basis for O atom, aug-cc-pvTZ-PP basis for Sn atom, respectively. On the basis of the PECs, the Re, ωe, ωeχe, Be, Te and De are obtained. The symmetries and dissociation limits for these electronic states are determined by group theory. The results show that three electronic states are dissociated along the same channel, Sn (3P)+O (3P). And then the PECs are fitted by using level program. The spectroscopic constants are determined according to fitted results, which shows that MRCI results are in good agreement with the experimental values. By solving the radial Schrödinger equation of nuclear motion, the vibration levels can be obtained, molecular constant (Bv and Dv) are reported for the first time at J=0.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.63.083102
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 2014
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  • 4
    Online Resource
    Online Resource
    Effect of pre-orientation on formation of microstructure of lamella crystal and the stress response of semicrystalline polymers: Molecular dynamics simulations
    Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences ; 2020
    In:  Acta Physica Sinica Vol. 69, No. 3 ( 2020), p. 038101-
    Details
    In: Acta Physica Sinica, Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences, Vol. 69, No. 3 ( 2020), p. 038101-
    Abstract: Molecular dynamics simulations have been used to study the effect of the pre-orientation on the microstructure of lamella crystal and the stress response of polyvinyl alcohol (PVA) semicrystalline polymer under stretching. For the different pre-oriented systems, nucleation is demonstrated to be a two-step process, however, in a different intermediate order. For the isotropic PVA polymer melt, the segment needs more time to adjust its inter-chain structure, therefore, the nucleation is assisted by local order structures, while the nucleation of the oriented PVA melt is promoted by density fluctuation. The nucleation process is the result of coupling effect of conformational and orientational ordering. The transformation from flexible chains into conformational ordered segments circumvents the entropic penalty under the shear flow, which is the most peculiar and rate-limited step in polymer crystallization. Therefore, the current work suggests that the acceleration of the nucleation rate by shear deformation is mainly attributed to the different kinetic pathway via conformational/orientational ordering-density fluctuation-nucleation. From the different pre-oriented PVA semicrystalline polymers, we know that the higher oriented degree corresponds to a higher number of Tie chains and lower Loop chains, and the higher number of Tie chains corresponds to a stronger stress-strain response. And the detailed molecular structural evolution of semicrystalline polymer under stretching is also given in this work.
    Type of Medium: Online Resource
    ISSN: 1000-3290 , 1000-3290
    URL: Journal
    URL: Article
    DOI: 10.7498/aps
    DOI: 10.7498/aps.69.20191191
    Language: Unknown
    Publisher: Acta Physica Sinica, Chinese Physical Society and Institute of Physics, Chinese Academy of Sciences
    Publication Date: 2020
    Location Call Number Limitation Availability
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