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BY-NC-ND 4.0 license Open Access Published by De Gruyter Open Access February 22, 2017

Possible High-Temperature Superconductivity in Hygrogenated Fluorine

  • D. A. Papaconstantopoulos EMAIL logo


Recent computational studies confirmed by experiment have established the occurrence of superconducting temperatures, Tc, near 200 K when the pressure is close to 200 GPa in the compound H3S. Motivated by these findings we investigate in this work the possibility of discovering high-temperature superconductivity in the material H3F. We performed linearized augmented plane wave(LAPW) calculations followed by the determination of the angular momentum components of the density of states, the scattering phase shifts at the Fermi level and the electron-ion matrix element known as the Hopfield parameter. Our calculated Hopfield parameters are much larger than those found in H3S suggesting that they may lead to large electron-phonon coupling constant and hence a large Tc similar or even larger than that of H3S. However, calculations of elastic constants are inconclusive regarding the stability of this material.


[1] N. W. Ashcroft, Phys. Rev. Lett. 21, 1748 (1968).Search in Google Scholar

[2] D. A. Papaconstantopoulos and B. M. Klein, Ferroelectrics 16, 307 (1977), in Google Scholar

[3] D. A. Papaconstantopoulos, L. L. Boyer, B. M. Klein, A. R. Williams, V. L. Morruzzi, and J. F. Janak, Phys. Rev. B 15, 4221 (1977).10.1103/PhysRevB.15.4221Search in Google Scholar

[4] G. D. Gaspari and B. L. Gyorffy, Phys. Rev. Lett. 28, 801 (1972).Search in Google Scholar

[5] W. L. McMillan, Phys. Rev. 167, 331 (1968).Search in Google Scholar

[6] A. P. Drozdov, M. I. Eremets, I. A. Troyan, V. Ksenofontov, and S. I. Shylin, Nature 525, 73 (2015), ISSN 0028-0836, letter.10.1038/nature14964Search in Google Scholar PubMed

[7] D. Duan, Y. Liu, F. Tian, D. Li, X. Huang, Z. Zhao, H. Yu, B. Liu, W. Tian, and T. Cui, Scientific Reports 4, 6968 (2014).10.1038/srep06968Search in Google Scholar PubMed PubMed Central

[8] D. Papaconstantopoulos, B. M. Klein, M. J. Mehl, and W. E. Pickett, Phys. Rev. B 91, 184511 (2015).10.1103/PhysRevB.91.184511Search in Google Scholar

[9] N. Bernstein, C. S. Hellberg, M. D. Johannes, I. I.Mazin, and M. J. Mehl, Phys. Rev. B 91, 060511 (2015).10.1103/PhysRevB.91.060511Search in Google Scholar

[10] I. Errea, M. Calandra, C. J. Pickard, J. Nelson, R. J. Needs, Y. Li, H. Liu, Y. Zhang, Y.Ma, and F.Mauri, Phys. Rev. Lett. 114, 157004 (2015).Search in Google Scholar

[11] J. A. Flores-Livas, A. Sanna, and E. K. U. Gross, The European Physical Journal B89 (3), 1-6.Search in Google Scholar

[12] Y. Quan and W. E. Pickett, Phys. Rev. B 93, 104526 (2016).10.1103/PhysRevB.93.104526Search in Google Scholar

[13] Y. Li, J. Hao, H. Liu, Y. Li, and Y. Ma, J. Chem. Phys 140, 174712 (2014).10.1063/1.4874158Search in Google Scholar PubMed

[14] A. Bianconi and T. Jarlborg, Novel Superconducting Materials, Vol 1, Issue 1, Issue1, ISSN (Online) 2299-3193.Search in Google Scholar

[15] F. Fan, D.A. Papaconstantopoulos, M.J. Mehl, and B.M. Klein, Journal of Physics and Chemistry of Solids, 99, 105-110 (2016).10.1016/j.jpcs.2016.08.007Search in Google Scholar

[16] D. J. Singh, Plane waves, pseudopotentials, and the LAPW Method (Kluwer Academic Publishers, Boston, 1994).10.1007/978-1-4757-2312-0Search in Google Scholar

[17] The NRL LAPW code, originally developed by H. Krakauer and D. J. Singh, was used with Hedin-Lundqvist exchange-correlation. DOS results were generated from 1785 k points in the irreducible Brillouin zonewith the tetrahedron method. Total energies were fit to the Birch equation to obtain the P(V) equation of state.Search in Google Scholar

[18] F. Birch, Journal of Geophysical Research: Solid Earth 83, 1257 (1978), ISSN 2156-2202.10.1029/JB083iB03p01257Search in Google Scholar

[19] P. B. Allen and R. C. Dynes, Phys. Rev. B 12, 905 (1975).10.1103/PhysRevB.12.905Search in Google Scholar

[20] K. H. Bennemann and J.W. Garland,AIP Conf. Proc. 4,103 (1972).Search in Google Scholar

Received: 2016-1-23
Accepted: 2017-2-1
Published Online: 2017-2-22
Published in Print: 2017-1-1

© 2017

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.

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