Abstract
By means of DFT-based ab initio calculations, we examine two polymorphs of the newly synthesized 1111-like MgFeSeO as possible new superconducting systems. We have found that the polymorph with blocks [MgO], where Mg atoms are placed in the centers of O4 tetrahedra, is dynamically unstable unlike the ZrCu-SiAs-type polymorph with oxygen atoms placed in the centers of Mg4 tetrahedra. The characterization of this material covers the structural, elastic properties, electronic band structure, density of electronic states, and Fermi surface. Our calculations suggest that a high critical temperature for MgFeSeO may be achieved as a result of electron or hole doping through ion substitutions or through creation of lattice vacancies.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Y. Kamihara, T. Watanabe, M. Hirano, and H. Hosono, J. Am. Chem. Soc. 130, 3296 (2008).
M. V. Sadovskii, Phys. Usp. 51, 1201 (2008).
L. Ivanovskii, Phys. Usp. 51, 1229 (2008).
Z. A. Ren and Z. X. Zhao, Adv. Mater. 21, 4584 (2009).
J. Paglione and R. L. Greene, Nature Phys. 6, 645 (2010).
D. C. Johnson, Adv. Phys. 59, 803 (2010).
L. Ivanovskii, Russ. Chem. Rev. 79, 1 (2010).
G. R. Stewart, Rev. Mod. Phys. 83, 1589 (2011).
D. Johrendt, J. Mater. Chem. 21, 13726 (2011).
D. Johrendt, H. Hosono, R. D. Hoffmann, and R. Pöttgen, Zeitschr. Kristallogr. 226, 435 (2011).
L. Ivanovskii, Physica C 471, 409 (2011).
M. V. Sadovskii, E. Z. Kuchinskii, and I. A. Nekrasov, J. Magn. Magn. Mater. 324, 3481 (2012).
D. J. Singh, Sci. Technol. Adv. Mater. 13, 054304 (2012).
S. Fujitsu, S. Matsuishi, and H. Hosono, Int. Mater. Rev. 57, 311 (2012).
X. F. Lu, N. Z. Wang, G. H. Zhang, et al., arXiv:1309.3833.
C. Ozawa and S. M. Kauzlarich, Sci. Technol. Adv. Mater. 9, 033003 (2008).
R. Pöttgen and D. Johrendt, Zeitschr. Naturforsch. B 63, 1135 (2008).
K. Ueda, H. Hiramatsu, M. Hirano, et al., Thin Solid Films 496, 8 (2008).
H. Hosono, Thin Solid Films 515, 6000 (2007).
H. Hiramatsu, H. Yanagi, T. Kamiya, et al., Chem. Mater. 20, 326 (2008).
H. Hosono, Physica C 469, 314 (2009).
V. V. Bannikov, I. R. Shein, and A. L. Ivanovskii, Solid State Sci. 14, 89 (2012).
K. Liu, M. Gao, Z. Y. Lu, and T. Xiang, arXiv:1309.5079.
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
J. P. Perdew, S. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
P. Blaha, K. Schwarz, G. Madsen, et al., WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Vienna, 2001).
M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1956).
L. Ivanovskii, Progr. Mater. Sci. 57, 184 (2012).
F. Pugh, Philos. Mag. 45, 823 (1954).
S. I. Ranganathan and M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008).
R. Shein and A. L. Ivanovskii, Scr. Mater. 59, 1099 (2008).
Y. Mizuguhci, Y. Hara, K. Deguchi, et al., Supercond. Sci. Technol. 23, 054013 (2010).
D. X. Mou, L. Zhao, and X. J. Zhou, Frontiers Phys. 6, 410 (2011).
R. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, New York, 1990).
Author information
Authors and Affiliations
Corresponding author
Additional information
The article is published in the original.
Rights and permissions
About this article
Cite this article
Shein, I.R., Ivanovskii, A.L. Electronic band structure, Fermi surface, structural and elastic properties of two polymorphs of MgFeSeO as possible new superconducting systems. Jetp Lett. 98, 609–613 (2014). https://doi.org/10.1134/S0021364013230112
Received:
Published:
Issue Date:
DOI: https://doi.org/10.1134/S0021364013230112