Open AccessTheoretical study of stabilization effect of the substituted atom and magnetism of intermetallic compounds YFe11Ti
Author(s) -
Gao Guo-Qiang,
Carles Bo,
Huang Zheng,
Xiulan Zhang,
Sun Guang-Ai,
Huang Hua-Shan,
Cong Ye
Publication year - 2006
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.55.6036
Subject(s) - magnetism , intermetallic , density functional theory , atom (system on chip) , magnetic moment , plane wave , condensed matter physics , electron , electronic structure , plane (geometry) , materials science , atomic physics , physics , quantum mechanics , alloy , geometry , mathematics , computer science , composite material , embedded system
Based on the density functional theory (DFT), using full-potential linearized augmented plane wave and improved local orbital (APW+lo) method, the structure and magnetism of the rare-earth permanent magnetic materials YFe11Ti are analyzed and calculated. The formation energy of YFe12Y2Fe17 and YFe11Ti are calculated, The stabilization effect and the possible positions of the substituted atom Ti are discussed. The magnetic moments for the system and respective atoms are obtained. The calculated result is consistent with the experiment. The contributions of the density of states of the electrons to the magnetism are discussed.