Electrons and phonons in the ternary alloy CaAl$_{2-x}$Si$_x$} as a function of composition

Details Electrons and phonons in the ternary alloy CaAl$_{2-x}$Si$_x$} as a function of composition Electrons and phonons in the ternary alloy CaAl$_{2-x}$Si$_x$} as a function of composition

2005-09-09

arxiv.org/abs/cond-mat/0509242v1

Physics

Condensed Matter

Superconductivity

Scientific paper

10.1103/PhysRevB.72.224512

We report a detailed first-principles study of the structural, electronic and vibrational properties of the superconducting C$_{32}$ phase of the ternary alloy CaAl$_{2-x}$Si$_x$, both in the experimental range $0.6 \leq x \leq 1.2$, for which the alloy has been synthesised, and in the theoretical limits of high aluminium and high silicon concentration. Our results indicate that, in the experimental range, the dependence of the electronic bands on composition is well described by a rigid-band model, which breaks down outside this range. Such a breakdown, in the (theoretical) limit of high aluminium concentration, is connected to the appearance of vibrational instabilities, and results in important differences between CaAl$_2$ and MgB$_2$. Unlike MgB$_2$, the interlayer band and the out-of-plane phonons play a major role on the stability and superconductivity of CaAlSi and related C$_{32}$ intermetallic compounds.

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