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Research Article

Ab-initio study on structural, elastic, electronic and optical properties of iron-based superconductor

, , & | (Reviewing Editor)
Article: 1265779 | Received 20 Oct 2016, Accepted 23 Nov 2016, Published online: 20 Dec 2016

References

  • Bouhemadou, A., Khenata, R., Chegaar, M., & Maabed, S. (2007). First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3. Physics Letters A, 371, 337–343.10.1016/j.physleta.2007.06.030
  • Chandra, S., & Islam, A. K. M. A. (2010). Elastic properties of mono- and poly-crystalline PbO-type FeSe1−xTex (x=0–1.0): A first-principles study. Physica C: Superconductivity, 470, 2072–2075.10.1016/j.physc.2010.10.001
  • Clark, S. J., Segall, M. D., Pickard, C. J., Hasnip, P. J., Probert, M. J., Refson, K., & Payne, M. C. (2005). First principles methods using CASTEP. Zeitschriftfuer Kristallographie, 220, 567–570.
  • Fischer, T. H., & Lmlof, J. A. (1992). General methods for geometry and wave function optimization. Journal of Physical Chemistry, 96, 9768–9774.
  • Hill, R. (1952). The elastic behaviour of a crystalline aggregate. Proceedings of the Physical Society. Section A, 65, 349–354.10.1088/0370-1298/65/5/307
  • Hossain, M. A., Ali, M. S., & Islam, A. K. M. A. (2012). Rare earth rhodium borides RRh3B (R = Y, Zr, and Nb): mechanical, thermal and optical properties. The European Physical Journal B, 85, 396. doi:10.1140/epjb/e2012-30799-0
  • Hsu, F. C., Luo, J. Y., Yeh, K. W., Chen, T. K., Huang, T. W., Wu, P. M., … Wu, M. K. (2008). Superconductivity in the PbO-type structure-FeSe. Proceedings of the National Academy of Sciences, 105, 14262–14264.10.1073/pnas.0807325105
  • Kamihara, Y., Hiramatsu, H., Hirano, M., Kawamura, R., Yanagi, H., Kamiya, T., & Hosono, H. (2006). Iron-based layered superconductor: LaOFeP. Journal of the American Chemical Society, 128, 10012–10013.10.1021/ja063355c
  • Kamihara, Y., Watanabe, T., Hirano, M., & Hosono, H. (2008). Iron-based layered superconductor La[O 1- x F x ]FeAs ( x = 0.05−0.12) with T c = 26 K. Journal of the American Chemical Society, 130, 3296–3297.10.1021/ja800073m
  • Kohn, W., & Sham, L. J. (1965). Self-consistent equations including exchange and correlation effects. Physical Review, 140, A1133.10.1103/PhysRev.140.A1133
  • Materials Studio CASTEP manual © Accelrys. (2010). Retrieved from http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html
  • Monkhorst, H. J., & Pack, J. D. (1976). Special points for Brillouin-zone integrations. Physical Review B, 13, 5188–5192.10.1103/PhysRevB.13.5188
  • Pan, L.-X., Xia, Q.-L., Ye, S.-L., & Ding, N. (2012). First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS. Transactions of Nonferrous Metals Society of China, 22, 1197–1202.10.1016/S1003-6326(11)61305-8
  • Patel, U., Hua, J., Yu, S. H., Avci, S., Xiao, Z. L., Claus, H., … Kwok, W. K. (2009). Growth and superconductivity of FeSex crystals. Physical Review B, 94, 082508.
  • Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Physical Review Letters, 77, 3856.
  • Perdew, J. P., & Zunger, A. (1981). Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B, 23, 5048–5079.10.1103/PhysRevB.23.5048
  • Ponce, C. A., Casali, R. A., & Caravaca, M. A. (2008). Ab initio study of mechanical and thermo-acoustic properties of tough ceramics: Applications to HfO2 in its cubic and orthorhombic phase. Journal of Physics: Condensed Matter, 20, 045213.10.1088/0953-8984/20/04/045213
  • Pugh, S. F. (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45, 823–843.10.1080/14786440808520496
  • Reuss, A., & Angew, Z. (1929). Calculation of the flow limits of mixed crystals on the basis of the plasticity of monocrystals. Math. Mech., 9, 49–58.
  • Roknuzzaman, M., & Islam, A. K. M. A. (2013). Ab Initio Investigation of Nitride in Comparison with Carbide Phase of Superconducting Ti2 InX (X = C, N). ISRN Condensed Matter Physics, 2013. doi:10.1155/2013/646042
  • Segall, M. D., Shah, R., Pickard, C. J., & Payne, M. C. (1996). Population analysis of plane-wave electronic structure calculations of bulk materials. Physical Review B, 54, 16317–16320.10.1103/PhysRevB.54.16317
  • Timmer, J. (2011, May). 25 years on, the search for higher-temp superconductors continues. ArsTechnica. Retrieved March 2, 2012.
  • Yeh, K. W., Huang, T. W., Huang, Y. L., Chen, T. K., Hsu, F. C., Wu, P. M., … Wu, M. K. (2008). Tellurium substitution effect on superconductivity of the α-phase iron selenide. European Physical Letters, 84, 4. 37002.