All-Electron Spin-Polarized Relativistic Linearized APW Method: Electronic and Magnetic Properties of BCC Fe, HCP Gd and Uranium Monochalcogenides
All-Electron Spin-Polarized Relativistic Linearized APW Method: Electronic and Magnetic Properties of BCC Fe, HCP Gd and Uranium Monochalcogenides
复制标题
全电子自旋极化相对论线性化 APW 方法：BCC Fe、HCP Gd 和单硫族化铀的电子和磁性
DOI：
10.1143/jpsj.67.3176
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发表时间：
1998
影响因子：
1.7
通讯作者：
H. Yamagami
中科院分区：
文献类型：
--
作者：
H. Yamagami
将线性缀加平面波（LAPW）方法推广到基于相对论自旋密度泛函理论的全电子相对论自旋极化自洽能带计算中。在围绕核的球体内部，Bloch函数被球对称基及其能量导数展开，每个基都由相应的自旋极化耦合Dirac方程（SPCDE）求解，该方程包括通过磁场的j = 1 - 1/2与j = 1 + 1/2部分态的耦合。在间隙区，相对论平面波被用作常规的基函数。在所有迭代过程中，球内的核心状态与SPCDE相同。该能带理论适用于BCC Fe，HCP Gd和铀单硫族化物US，USe和UTe作为铁磁3d，4f和5 f系统的一个有趣的例子，分别。电子能带结构与自旋和轨道矩一起示出。
The linearized-augmented-plane-wave (LAPW) method is generalized to case of an all-electron fully-relativistic spin-polarized self-consistent band calculation based on the relativistic spin-density functional theory. Inside spheres around nuclei, the Bloch function is expanded by spherical-symmetry bases and their energy-derivatives, each of which is solved by the corresponding spin-polarized coupled Dirac equation (SPCDE) including a coupling of j = l- 1/2 with j = l+ 1/2 partial state through the magnetic field. In the interstitial region, the relativistic plane wave is used as a conventional basis function. The core states inside the spheres are treated on the same footing of the SPCDE in all iterative processes. This band theory is applied to BCC Fe, HCP Gd and uranium monochalcogenides US, USe and UTe as an interesting example of the ferromagnetic 3d, 4f and 5f systems, respectively. The electronic band structures are shown together with the spin and orbital moments.