Energy Bands of Ferromagnetic Nickel.
Energy Bands of Ferromagnetic Nickel.
复制标题
铁磁镍的能带。
DOI：
10.1103/physrevb.5.124
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发表时间：
1971
影响因子：
3.7
通讯作者：
Julius Patrick Langlinais
中科院分区：
文献类型：
--
作者：
Julius Patrick Langlinais
本文用紧束缚方法计算了铁磁镍的能带。基组由1 s $、2s $、3s $、4s $、2 p $、3 p $和4p $态的原子波函数组成，表示为高斯轨道的线性组合，每个3d $态有五个单独的高斯轨道。晶体势的库仑部分由重叠的中性原子电荷密度的叠加构成，原子处于${d}^{9}{s}^{1}$组态。斯莱特等人的X\ensuremath{\alpha}$方法被用来构建交换势。能级计算在1505点在$\frac{1}{48}\mathrm{th}$的布里渊区。所得结果与其它第一性原理计算结果基本一致。确定了费米面上几个位置的性质，并与实验进行了比较。的自旋分裂的$d$带计算为约0.8 eV。自旋波的有效质量倒数为0.165（原子单位）。
The tight-binding method has been employed to calculate energy bands in ferromagnetic nickel. The basis set consisted of atomic wave functions for the $1s$, $2s$, $3s$, $4s$, $2p$, $3p$, and $4p$ states, expressed as linear combinations of Gaussian orbitals, and five individual Gaussian orbitals for each $3d$ state. The Coulomb part of the crystal potential was constructed from a superposition of overlapping neutral-atom charge densities, the atoms being in the ${d}^{9}{s}^{1}$ configuration. The $X\ensuremath{\alpha}$ method of Slater et al. was used to construct an exchange potential. Energy levels were calculated at 1505 points in $\frac{1}{48}\mathrm{th}$ of the Brillouin zone. The results are generally in good agreement with those obtained from other first-principles calculations. The properties for several positions on the Fermi surface are determined and compared with experiment. The spin splitting of the $d$ bands is calculated to be about 0.8 eV. A spin-wave reciprocal effective mass of 0.165 (in atomic units) is obtained.