Atomistic study of rare-earth compounds R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) and Nd2Fe17Nx

Shi-Qiang Hao1, Nan-Xian Chen1,2 and Jiang Shen2

1 Department of Physics, Tsinghua University, Beijing 100084, People’s Republic of China

2 Institute of Applied Physics, University of Science and Technology, Beijing 100083, People’s Republic of China

Received 17 January 2002, in final form 15 May 2002 Published 17 June 2002


Abstract 

Pair potentials based on ab initio calculation are used to simulate the structural properties of R2Fe17 (R = Y, Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu). The calculated lattice constants of R2Fe17 (R = Ce, Pr, Nd, Sm) with Th2Zn17 structure and R2Fe17 (R = Y, Ho, Er, Tm, Lu) with Th2Ni17 structure are in good agreement with experiment. The site preference of N atoms in Nd2Fe17 and the structure of Nd2Fe17Nx are close to experimental results. Simultaneously, the increase of the Curie temperature of Nd2Fe17Nx with N is explained qualitatively by the exchange interaction model. All the above results indicate that simple pair potentials are valid for studying the structural properties of these kinds of anisotropy materials and some related nitrides.

http://www.physics.usyd.edu.au/cmt/papers_hao/ms2405.pdf