Abstract
The structural, electronic, and magnetic properties of Nd1−x La x FeSi (x = 0, 0.25, 0.50, 0.75, and 1) alloys are investigated based on the first-principle density functional theory by using the full-potential linear muffin-tin orbital (FP-LMTO) method. The exchange-correlation potential is treated with local density approximation (LDA). In addition, to treat localization of 4f-electrons properly, the LDA + U approach (where U is the Hubbard correlation term) is also employed. The calculated structural, electronic, and magnetic properties of these alloys within LDA and LDA + U approaches are compared. The calculated lattice constants of these alloys as a function of x within the LDA + U approach are in the best agreement with linear Vegard’s rule. Most importantly, we focus on the magnetic properties of these alloys and find that the magnetic interaction between Nd atoms is the Rudermen-Kittel-Kasuya-Yosida (RKKY) interaction type. Iron does not carry magnetic moment in these alloys and has just an induced small magnetic moment from Nd atoms.
Similar content being viewed by others
References
Gupta, S., Suresh, K.G.: J. Alloy. Compd. 618, 562–606 (2015)
Bodak, O.I., Gladyshevskii, E.I., Kripyakevich, P.I.: Zh. Struct. Khim 11, 283 (1970)
Welter, R., Venturini, G., Malaman, B.: J. Alloy. Compd. 189, 49–58 (1992)
Hohenberg, P., Kohn, W.: Phys. Rev. 136, B864–B871 (1964)
Wills, J.M., Alouani, M., Andersson, P., Delin, A., Eriksson, O., Grechnyev, O. Springer Series in Solid-States Sciences: Full-Potential Electronic Structure Method, vol. 167, pp 47–73. Springer, Berlin (2010)
Kohn, W., Sham, L.J.: Phys. Rev. B 140, A1133–A1138 (1965)
Perdew, J.P., Wang, Y.: Phys. Rev. B 45, 13244 (1992)
Anisimov, V.I., Aryasetiawan, F., Lichtenstein, A.I.: J. Phys. Condens. Matter 9, 767–808 (1997)
Petukhov, A.G., Mazin, I.I., Chioncel, L., Lichtenstein, A.I.: Phys. Rev. B 67, 153106 (2003)
Lichtenstein, A.I., Anisimov, V.I., Zaanen, J.: Phys. Rev. B 52, R5467 (1995)
Vegard, L.: Z. Phys. 5, 17 (1921)
van der Marel, D., Sawatzky, G.A.: Phys. Rev. B 37, 10674 (1988)
Lang, J.K., Baer, Y., Cox, P.A.: J. Phys. F: Met Phys. 11, 121 (1981)
Rudeman, M.A., Kittel, C.: Phys. Rev. 96, 99 (1954)
Kasuya, T.: Prog. Theor. Phys. 16, 45 (1956)
Yosida, K.: Phys. Rev. 106, 893 (1957)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Noorafshan, M., Nourbakhsh, Z. First-Principle Study of the Electronic and Magnetic Properties of Nd1−x La x FeSi Alloys (x = 0, 0.25, 0.50, 0.75, and 1). J Supercond Nov Magn 31, 209–216 (2018). https://doi.org/10.1007/s10948-017-4192-4
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s10948-017-4192-4