First-principles calculation of the Curie temperature Slater–Pauling curve
First-principles calculation of the Curie temperature Slater–Pauling curve
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DOI：
10.1088/0953-8984/19/36/365233
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发表时间：
2007-08
期刊：
影响因子：
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通讯作者：
C. Takahashi;Masako Ogura;Hisazumi Akai
中科院分区：
文献类型：
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作者：
C. Takahashi;Masako Ogura;Hisazumi Akai
众所周知，3d过渡金属替代合金的磁化强度与每个原子的价电子数的函数形成所谓的Slater Pauling曲线。类似地，这些合金的居里温度也显示出对价电子数的系统行为。虽然这一事实早已为人所知，但迄今为止还没有人试图从第一原理来解释这种行为。本文采用基于局域密度近似的第一性原理电子结构计算方法，计算了三维过渡金属合金的相变温度。
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 TC of 3d transition metal alloys in the framework of first-principles electronic structure calculation based on the local density approximation.