TiCrN固溶体的铁磁性理论
Theory of the ferromagnetism in TiCrN solid solutions
摘要：
采用第一性原理计算方法研究了Ti $_{1-x}$ Cr $_{x}$ N固溶体的磁性。我们发现，有利于反铁磁性的CrN中的Cr自旋之间的磁相互作用的改变后，合金化与TiN导致系统中的铁磁性的外观在约$x \leq 0.50$与实验报告一致。此外，我们认为，这种效应起源于从Ti到Cr的电子密度重新分配，减少了Cr d-态的极化与t $_{2g}$对称性，而它增加了Cr d-态的极化与e $_g$对称性，这两个变化有利于铁磁性的工作。
英文摘要：
First-principles calculations are used to investigate the magnetic properties of Ti$_{1-x}$Cr$_{x}$N solid solutions. We show that the magnetic interactions between Cr spins that favour antiferromagnetism in CrN is changed upon alloying with TiN leading to the appearance of ferromagnetism in the system at approximately $x \leq 0.50$ in agreement with experimental reports. Furthermore we suggest that this effect originates in an electron density redistribution from Ti to Cr that decreases the polarization of Cr d-states with t$_{2g}$ symmetry while it increases the polarization of Cr d-states with e$_g$ symmetry, both changes working in favour of ferromagnetism.
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