Theoretical study of superconductivity in MgB2 and its alloys
Using density-functional-based methods, we have studied the fully-relaxed, full-potential electronic structure of the newly discovered superconductor, MgB2, and BeB2, NaB2 and AlB2. Our results, described in terms of
total density of states (DOS) and
the partial DOS around the Fermi energy, 𝐸F, clearly show the importance of B 𝑝-electrons for superconductivity.
For BeB2 and NaB2, our results indicate qualitative similarities but significant quantitative differences in their electronic structure due to differences in the number of valence electrons and the lattice constants 𝑎 and 𝑐.
We have also studied Mg1-𝑥M𝑥B2 ((M ≡ Al), Li or Zn) alloys using coherent-potential to describe disorder, Gaspari–Gyorffy approach to evaluate electron–phonon coupling, and Allen–Dynes equation to calculate the superconducting transition temperature, $T_c$. We find that in Mg1-𝑥M𝑥B2 alloys
the way $T_c$ changes depends on the location of the added/modified k-resolved states on the Fermi surface and
the variation of $T_c$ as a function of concentration is dictated by the B 𝑝 DOS.
Volume 42 | Issue 3