Nd2Fe14B的价电子结构分析和磁性计算

应用固体与分子经验电子理论计算了Nd₂Fe₁₄B的价电子结构、磁矩和居里温度，计算结果与实验值相符.计算表明:该合金的磁性与3d磁电子数成正比.从Fe(c)晶位到Fe(k₂)晶位磁矩增加，其机理源于价电子、哑对电子和3d磁电子之间的转化，有78%的哑对电子和18%的3d共价电子转化成了磁电子.居里温度和磁矩与Fe原子配位数成正比，与加权等同键数I^σ成反比，Nd原子 关键词： 2Fe₁₄B')" href="#">Nd₂Fe₁₄B 价电子结构 居里温度

Analysis of valence electron structures and calculation of magnetic properties of Nd2Fe14B

The valence electron structure and magnetic properties of Nd₂Fe₁₄B intermetallics have been investigated using empirical electronic theory of solids and molecules. The calculations fit the experimental data well. It reveals that the magnetic properties of Nd₂Fe₁₄B are proportion to the 3d electrons of Fe atoms. The moments increase from the Fe at 4c site to the Fe at 16k₂ site, which is due to the changes between the valence electrons, dumb pair electrons and 3d magnetic electrons. According to the calculation, 78% of dumb pair electrons and 18% of valence electrons in d orbit change to magnetic electrons, this causes the increase of moments from the Fe at 4c site to the Fe at 16k₂ site. Both Curie temperature and moments are proportion to the coordination numbers of the Fe atom, however, the Curie temperature decrease with the weighted equal bond numbers I^σ. The effect on Curie temperature of non-magnetic elements Nd and B is derived from the change of the Fe—B and Fe—Nd bond distances.