Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr, Nd)

作者：Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo^*

来源：AIP Advances, 2018, 8(5): 056207.

DOI：10.1063/1.5007022

• PERMANENT-MAGNETS
• RTIFE11NX
• NITRIDES
• FE

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.

• 出版日期2018-5
• 单位北京大学