On heavy carbon doping of MgB2
โ Scribed by Deepa Kasinathan; K.-W. Lee; W.E. Pickett
- Publisher
- Elsevier Science
- Year
- 2005
- Tongue
- English
- Weight
- 337 KB
- Volume
- 424
- Category
- Article
- ISSN
- 0921-4534
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โฆ Synopsis
Heavy carbon doping of MgB 2 is studied by first principles electronic structure studies of two types, an ordered supercell (Mg(B 1รx C x ) 2 , x = 0.0833) and also the coherent potential approximation method that incorporates effects of B-C disorder. For the ordered model, the twofold degenerate r-bands that are the basis of the high temperature superconductivity are split by 60 meV (i.e. 7 meV/% C) and the r Fermi cylinders contain 0.070 holes/cell, compared to 0.11 for MgB 2 . A virtual crystal treatment tends to overestimate the rate at which r holes are filled by substitutional carbon. The coherent potential approximation (CPA) calculations give the same rate of band filling as the supercell method. The occupied local density of states of C is almost identical to that of B in the upper 2 eV of the valence bands, but in the range ร8 eV to ร2 eV, C has a considerably larger density of states. The calculations indicate that the r Fermi surface cylinders pinch off at the zone center only above the maximum C concentration x % 0.10. These results indicate that Mg(B 1รx C x ) 2 as well as Mg 1รx Al x B 2 is a good system in which to study the evolution of the unusual electron-phonon coupling character and strength as the crucial r hole states are filled.
๐ SIMILAR VOLUMES
We have studied the changes in the electronic structure and the superconducting transition temperature T c of MgรฐB 12x C x ร 2 alloys as a function of x with 0 # x # 0:3: Our density-functional-based approach uses the coherent-potential approximation to describe the effects of disorder, the Gaspari