Hostname: page-component-78c5997874-94fs2 Total loading time: 0 Render date: 2024-11-19T13:09:53.820Z Has data issue: false hasContentIssue false
  • English
  • Français

Fe-family of superconductors: Influence of Ni dopant on the superconductivity in BaFe2As2 crystal and the relaxation volume

Published online by Cambridge University Press:  04 November 2019

Jacques Soullard  and
Ilya G. Kaplan
Jacques Soullard*
Affiliation:
Instituto de Física, Universidad Nacional Autónoma de México, CDMX, México
Ilya G. Kaplan
Affiliation:
Instituto de Investigación en Materiales, Universidad Nacional Autónoma de México, CDMX, México
*
*(Email: [email protected])
Get access

Abstract

The doped iron arsenides present outstanding properties, one of them is an unconventional superconductivity, an unusual coexistence of superconductivity and magnetism. We calculated the electronic structure of the pure and Ni-doped BaF e2As2 by the embedded cluster method at the electron correlation level; the latter is calculated through the second- order Møller Plesset perturbation theory. For the doped clusters, we calculated the relaxation of the first and second neighbors of the impurity by optimizing their positions in the cluster. The total electronic density is analyzed through natural bond orbitals and the population of each atomic orbital (basis function) is determined; the robustness of this determination is tested comparing results obtained for the unrelaxed and relaxed cluster. The orbital population analysis uncovers some properties of magnetism and superconductivity in BaFe2As2. From our results, linear elasticity allows us to estimate the relaxation volume of Ni impurity.

Keywords

superconductingmetal-insulator transitiondefects
Type
Articles
Information
MRS Advances , Volume 4 , Issue 55-56: International Materials Research Congress XXVIII , 2019 , pp. 3069 - 3076
Copyright
Copyright © Materials Research Society 2019 

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

Stewart, R.G., Rev. Mod. Phys., 83, 1589 (2011).CrossRefGoogle Scholar
Leithe-Jasper, A., Schnelle, W., Geibel, C., Rosner, H., Phys. Rev. Lett. 101, 207004 (2008).CrossRefGoogle Scholar
Sefat, A.S., , A.S., et al., Phys. Rev. Lett. 101, 117004 (2008).CrossRefGoogle Scholar
Li, L.J., New J. Phys. 11, 025008 (2009).CrossRefGoogle Scholar
Nishikubo, Y., et al., J. Phys. Soc. Jpn. 79 (9), 095002 (2010).CrossRefGoogle Scholar
Rotter, M., Tegel, M., Johrendt, D., Phys. Rev. Lett. 101, 107006 (2008).CrossRefGoogle Scholar
Mazin, I.I., Singh, D.J., Johannes, M.D., Phys. Rev. Lett. 101, 057003 (2008).CrossRefGoogle Scholar
Du, M.D., Singh, M.H., Phys. Rev. Lett. 100, 237003 (2008).Google Scholar
Kontani, H., Onari, S., Phys. Rev. Lett. 104, 157001 (2010).CrossRefGoogle Scholar
Lee, P.A. et al., Rev. Mod. Phys. Rev. 78, 17 (2006).CrossRefGoogle Scholar
Freysoldt, C. et al., Rev. Mod. Phys. 86, 253 (2014).CrossRefGoogle Scholar
Baledént, E., et al., Phys. Rev. Lett. 117, 177001 (2015).CrossRefGoogle Scholar
Bruneval, F., Crocombette, J.P., Phys. Rev. B 86, 140103 (2012).CrossRefGoogle Scholar
Taylor, S.E., Bruneval, F., Phys. Rev. B 84, 075155 (2011).CrossRefGoogle Scholar
Kaplan, I.G.., Soullard, J.., Hernandez-Cobos, J., and Pandey, R., J. Phys.: Condens. Matter 11, 1049 (1999).Google Scholar
Kaplan, I.G., Hernandez-Cobos, J., and Soullard, J., Quantum Systems in Chemistry and Physics, pp. 143–158. Kluwer Academic, Dordrecht (2000).Google Scholar
Kaplan, I.G..and Soullard, J.., Int. J. Quant. Chem. 80, 320 (2000).3.0.CO;2-O>CrossRefGoogle Scholar
Frisch, M.J., et al., Gaussian 16, Revision A.03 Gaussian, Inc., Wallingford CT (2016).Google Scholar
Soullard, J., Perez-Enriquez, R., and Kaplan, I.G., Phys. Rev. B 91, 184517 (2015).CrossRefGoogle Scholar
Soullard, J. and Kaplan, I.G., J. Supercond. Nov. Mag. 29, 3147 (2016).CrossRefGoogle Scholar
Coloumbie Leyva, R., Soullard, J. and Kaplan, I.G., to be publish in MRS Advances in this volume.Google Scholar
Puchala, B., Falk, M.L., Garikipati, K., Phys. Rev. B 77,174116 (2008).CrossRefGoogle Scholar
Goyal, A. et al., arXiv:1704.04044v1[cond-mat.matr-sci] (2017).Google Scholar
Bohmer, A.E., , A.E. et al., Nat. Commun. 6:7911, doi: 10.1038/ncomms8911 (2015).CrossRefGoogle Scholar