Structural and Superconducting Transitions in Mg_{1-x}Al_{x}B_2
arXiv:cond-mat/0111392 · doi:10.1103/PhysRevB.66.012509
Abstract
From systematic ab initio calculations of the alloy system Mg_{1-x}Al_{x}B_2, we find a strong tendency for the formation of a superstructure characterized by Al-rich layers. We also present a simple model, based on calculated energies and an estimate of the configurational entropy, which suggests that the alloy has two separate concentration regimes of phase separation, with critical points near x = 0.25 and x = 0.75. These results, together with calculations of electronic densities of states in several ionic arrangements, give a qualitative explanation for the observed structural instabilities, as well as the x-dependence of the superconducting T_c for x<0.6.
4 pp./4 figs.; revisions in responce to Referee comments
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