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The role of stoichiometry in superconducting Nb1−βSnβ: electronic and vibrational properties from ab initio calculations
- Source :
- Physical Chemistry Chemical Physics. 18:32840-32846
- Publication Year :
- 2016
- Publisher :
- Royal Society of Chemistry (RSC), 2016.
-
Abstract
- Using first principles calculations based on density functional theory, the electronic, vibrational and superconducting properties of compounds with different stoichiometry ratios in the A15 phase have been studied. To this purpose, the λ mass enhancement parameter, which determines the superconducting critical temperature through the Allen-Dynes modification of the McMillan formula, has been explicitly calculated in the context of the density functional perturbation theory that allows the calculation of the matrix elements of the electron-phonon interactions at different compositions related to the Sn content. Our results provide a better understanding of the inhomogeneous composition of one of the most widely employed low-temperature superconductors, evidencing the electronic properties and the phonon modes that are responsible for the critical temperature degradation as the Sn concentration is varied. © the Owner Societies 2016.
- Subjects :
- Superconductivity
Physics and Astronomy (all)
Physical and Theoretical Chemistry
Condensed matter physics
Phonon
Chemistry
General Physics and Astronomy
Context (language use)
02 engineering and technology
021001 nanoscience & nanotechnology
01 natural sciences
Ab initio quantum chemistry methods
Condensed Matter::Superconductivity
Phase (matter)
0103 physical sciences
Density functional theory
Perturbation theory
010306 general physics
0210 nano-technology
Stoichiometry
Subjects
Details
- ISSN :
- 14639084 and 14639076
- Volume :
- 18
- Database :
- OpenAIRE
- Journal :
- Physical Chemistry Chemical Physics
- Accession number :
- edsair.doi.dedup.....8a073c70ccc4a37856ba8692f8e13c57
- Full Text :
- https://doi.org/10.1039/c6cp06699b