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<italic>Ab initio</italic> calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd).
- Source :
-
AIP Advances . May2018, Vol. 8 Issue 5, pN.PAG-N.PAG. 6p. - Publication Year :
- 2018
-
Abstract
- The site preference of N atom for R2Fe14BNx (R= Pr, Nd) and the interstitial nitrogen effect on the magnetic properties have been studied by the first-principles method. It was found that the nitrogen is more likely to occupy the 4e site for Pr2Fe14BNx compound, while 4f site for Nd2Fe14BNx. When N atoms entering some specific crystal sites (such as 2a and 4f), the total magnetic moments of these compounds are not reduced, but slightly increased. Although the doping of N may reduce the total magnetic moments of some R2Fe14B compounds in the cases of optimal occupancy, the volumetric effect caused by N doping can still change the electron density distributions of Fe near the Fermi level, improving the magnetic ordering temperature of such compounds. [ABSTRACT FROM AUTHOR]
- Subjects :
- *NEODYMIUM compounds
*ELECTRONIC structure
*MAGNETIC properties of metals
Subjects
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 8
- Issue :
- 5
- Database :
- Academic Search Index
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- 129913996
- Full Text :
- https://doi.org/10.1063/1.5007022