Takahashi C, Ogura M, Akai H
Department of Physics, Graduate School of Science, Osaka University, 1-1 Machikaneyama, Toyonaka, Osaka 560-0043, Japan.
J Phys Condens Matter. 2007 Sep 12;19(36):365233. doi: 10.1088/0953-8984/19/36/365233. Epub 2007 Aug 24.
It is well known that the magnetizations as a function of the valence electron number per atom of 3d transition metal substitutional alloys form the so-called Slater-Pauling curve. Similarly, the Curie temperatures of these alloys also show systematic behaviour against the valence electron number. Though this fact has long been known, no attempt has been made so far to explain this behaviour from first principles. In this paper we calculate T(C) of 3d transition metal alloys in the framework of first-principles electronic structure calculation based on the local density approximation.
众所周知，3d过渡金属替代合金的磁化强度作为每个原子价电子数的函数形成了所谓的斯莱特-鲍林曲线。类似地，这些合金的居里温度也随着价电子数呈现出系统性的变化。尽管这一事实早已为人所知，但迄今为止尚未有人尝试从第一性原理来解释这种行为。在本文中，我们基于局域密度近似，在第一性原理电子结构计算的框架内计算了3d过渡金属合金的居里温度。
