ELECTRONIC-STRUCTURE OF IMPURITIES IN FERROMAGNETIC IRON .2. 3D AND 4D IMPURITIES
ELECTRONIC-STRUCTURE OF IMPURITIES IN FERROMAGNETIC IRON .2. 3D AND 4D IMPURITIES
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DOI：
10.1143/jpsj.54.4257
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发表时间：
1985-11-01
影响因子：
1.7
通讯作者：
KANAMORI, J
中科院分区：
文献类型：
--
作者：
AKAI, H;AKAI, M;KANAMORI, J
用格林函数法和局部自旋密度近似（LSD）计算了Fe中三维和四维过渡金属杂质的局部磁矩M loc、超精细场H hf和核自旋晶格弛豫时间t1。计算结果较好地再现了观测到的mloc、hhf和t1的主要趋势，但在磁矩偶联与体磁化平行的杂质情况下，计算出的hhf与实验值存在系统偏差。根据目前的从头计算，阐明了这些量变化的机理。
The local magnetic moment M loc, the hyperfine field H hf and the nuclear spin-lattice relaxation time T 1 of 3d and 4d transition metal impurities in Fe are calculated in the framework of the Green function method and in the local spin density approximation (LSD). The calculation reproduces the observed major trends of M loc, H hf and T 1 quite well, though the calculated H hf shows a systematic deviation from the experimental values in the case of impurities whose magnetic moment couples parallel to the bulk magnetization. The mechanisms of the variation of these quantities are elucidated in the light of the present ab initio calculation.