Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach

  • L E Miya Sefako Makgatho Health Sciences University
  • M E Sithole Sefako Makgatho Health Sciences University
  • R Modiba Council for Scientific and Industrial Research
Keywords: First principle, Permanent magnet, DFT, Nd2Fe14B, Density of states

Abstract

The development of new Nd-Fe-B permanent magnets continues to be a pressing matter for the transition to a green economy. Permanent magnets have become significant in applications of highly efficient energy conversion machines and devices. First-principles calculations have been performed by using the density function theory (DFT) within the generalized gradient approximation (GGA) to study the Nd2Fe14B magnets. The effects of Dy/La/Y on the electronic and magnetic properties of Nd2Fe14B permanent magnet with the site substitution mechanism were studied. The spin and the orbital magnetic moments of the Nd, Dy, Y, and La ion were found to be opposite to each other, which is in agreement with Hund’s rule. Moreover, the total orbital magnetic moment was found to be larger than that of the total spin magnetic moment. Y prefers the 4f site, while La on the other hand prefers the 4g site. The total magnetic moment of the Nd2Fe14B was in close agreement with the previous reported experimental value.

Author Biographies

L E Miya, Sefako Makgatho Health Sciences University

Department of Physics, Sefako Makgatho Health Science University, P.O. Box 94, Medunsa, 0204, South Africa

M E Sithole, Sefako Makgatho Health Sciences University

Department of Physics, Sefako Makgatho Health Science University, P.O. Box 94, Medunsa, 0204, South Africa

R Modiba, Council for Scientific and Industrial Research

Materials Science and Manufacturing, Council for Scientific and Industrial Research, P.O. Box 395, Pretoria, 0001, South Africa

Published
2022-01-25
How to Cite
Miya, L., Sithole, M., & Modiba, R. (2022). Investigating the electronic and magnetic properties of Dy, Y and La by site substitution on Nd2Fe14B permanent magnet employing the first-principle approach. Suid-Afrikaans Tydskrif Vir Natuurwetenskap En Tegnologie / <i>South African Journal of Science and Technology</I&gt;, 40(1), 224-227. Retrieved from http://satnt.co.za/index.php/satnt/article/view/907
Section
Conference of the South African Advanced Materials Initiative