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Wen-chen Zheng - One of the best experts on this subject based on the ideXlab platform.

  • theoretical analysis of spin hamiltonian parameters for the Rhombic cu2 centres in cugase2 Crystals
    Molecular Physics, 2014
    Co-Authors: Wenlin Feng, Wen-chen Zheng
    Abstract:

    The spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i = x, y, z) of the Rhombic Cu2+ centres in the CuGaSe2 Crystal are determined from the high-order perturbation formulae based on the cluster approach (sometimes also called two-spin-orbit parameter model). In the studies, some parameters in the analysis of g factors for the same centre within the tetragonal symmetry approximation in the previous paper are used, and the parameter due to the perturbation of Rhombic Crystal field caused by a charge compensator at, e.g., [110] direction are considered. As the result of a fitting process, the determined spin-Hamiltonian parameters are in reasonable agreement with the experimental values. The results are discussed.

Wenlin Feng - One of the best experts on this subject based on the ideXlab platform.

  • theoretical analysis of spin hamiltonian parameters for the Rhombic cu2 centres in cugase2 Crystals
    Molecular Physics, 2014
    Co-Authors: Wenlin Feng, Wen-chen Zheng
    Abstract:

    The spin-Hamiltonian parameters (g factors gi and hyperfine structure constants Ai, where i = x, y, z) of the Rhombic Cu2+ centres in the CuGaSe2 Crystal are determined from the high-order perturbation formulae based on the cluster approach (sometimes also called two-spin-orbit parameter model). In the studies, some parameters in the analysis of g factors for the same centre within the tetragonal symmetry approximation in the previous paper are used, and the parameter due to the perturbation of Rhombic Crystal field caused by a charge compensator at, e.g., [110] direction are considered. As the result of a fitting process, the determined spin-Hamiltonian parameters are in reasonable agreement with the experimental values. The results are discussed.

Filion L. - One of the best experts on this subject based on the ideXlab platform.

  • Phase and vacancy behaviour of hard "slanted" cubes
    2017
    Co-Authors: Van Damme R., Van Der Meer B., Van Den Broeke J. J., Smallenburg F., Filion L.
    Abstract:

    We use computer simulations to study the phase behaviour for hard, right Rhombic prisms as a function of the angle of their Rhombic face (the “slant” angle). More specifically, using a combination of eventdriven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium Crystal structure for a large range of slant angles and densities is the simple cubic Crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a Rhombic Crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane

Filion Laura - One of the best experts on this subject based on the ideXlab platform.

  • Phase and vacancy behaviour of hard "slanted" cubes
    'AIP Publishing', 2017
    Co-Authors: Van Damme Robin, Van Der Meer Berend, Broeke, Jette Janine Van Den, Smallenburg Frank, Filion Laura
    Abstract:

    We use computer simulations to study the phase behaviour for hard, right Rhombic prisms as a function of the angle of their Rhombic face (the "slant" angle). More specifically, using a combination of event-driven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium Crystal structure for a large range of slant angles and densities is the simple cubic Crystal - despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction, and not the particle shape. At higher densities, a Rhombic Crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle - packing fraction plane.Comment: 8 pages, 8 figures, to be published in Journal of Chemical Physic

Van Damme R. - One of the best experts on this subject based on the ideXlab platform.

  • Phase and vacancy behaviour of hard "slanted" cubes
    2017
    Co-Authors: Van Damme R., Van Der Meer B., Van Den Broeke J. J., Smallenburg F., Filion L.
    Abstract:

    We use computer simulations to study the phase behaviour for hard, right Rhombic prisms as a function of the angle of their Rhombic face (the “slant” angle). More specifically, using a combination of eventdriven molecular dynamics simulations, Monte Carlo simulations, and free-energy calculations, we determine and characterize the equilibrium phases formed by these particles for various slant angles and densities. Surprisingly, we find that the equilibrium Crystal structure for a large range of slant angles and densities is the simple cubic Crystal—despite the fact that the particles do not have cubic symmetry. Moreover, we find that the equilibrium vacancy concentration in this simple cubic phase is extremely high and depends only on the packing fraction and not the particle shape. At higher densities, a Rhombic Crystal appears as the equilibrium phase. We summarize the phase behaviour of this system by drawing a phase diagram in the slant angle-packing fraction plane