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  1. No Access

    Article

    Magnetic, Mechanical, and Electronic Properties of RhH x (x = 0, 0.25, 0.75, 1) from First-Principles Calculations

    The magnetic, mechanical, and electronic properties of RhH x (x = 0, 0.25, 0.75, 1) have been investigated by first-principles calculations based on density functional theory. I...

    B. S. Chen, C. Y. Zuo, C. Wang, X. Y. Guan… in Journal of Superconductivity and Novel Mag… (2018)

  2. No Access

    Article

    First-principles investigation of electronic structure and optical properties in N-F codoped ZnO with wurtzite structure

    The electronic structures and optical properties of pure, N-doped and N-F codoped ZnO are investigated based on the density-functional theory. The calculations of the impurity formation energies and ionizatio...

    J. Wen, C. Y. Zuo, M. Xu, C. Zhong, K. Qi in The European Physical Journal B (2011)