Instituto de Ciencia de Materiales de Madrid ICMM-CSIC, Cantoblanco, Madrid, Spain.
J Phys Condens Matter. 2012 Feb 29;24(8):086005. doi: 10.1088/0953-8984/24/8/086005. Epub 2012 Jan 26.
We present an efficient implementation of the spin-orbit coupling within the density functional theory based SIESTA code (2002 J. Phys.: Condens. Matter 14 2745) using the fully relativistic and totally separable pseudopotential formalism of Hemstreet et al (1993 Phys. Rev. B 47 4238). First, we obtain the spin-orbit splittings for several systems ranging from isolated atoms to bulk metals and semiconductors as well as the Au(111) surface state. Next, and after extensive tests on the accuracy of the formalism, we also demonstrate its capability to yield reliable values for the magnetic anisotropy energy in magnetic systems. In particular, we focus on the L1(0) binary alloys and on two large molecules: Mn(6)O(2)(H -sao)(6)(O(2)CH)(2)(CH(3)OH)(4) and Co(4)(hmp)(4)(CH(3)OH)(4)Cl(4). In all cases our calculated anisotropies are in good agreement with those obtained with full-potential methods, despite the latter being, in general, computationally more demanding.
我们在基于密度泛函理论的 SIESTA 代码（2002 年 J. Phys.：Condens. Matter 14 2745）中提出了一种有效的自旋轨道耦合实现方法，该方法使用 Hemstreet 等人（1993 年 Phys. Rev. B 47 4238）提出的完全相对论和完全可分离赝势形式。首先，我们获得了从孤立原子到体金属和半导体以及 Au(111)表面态的多个系统的自旋轨道分裂。接下来，在对形式的准确性进行了广泛的测试之后，我们还证明了它在磁性系统中产生可靠的磁各向异性能量值的能力。特别是，我们关注 L1(0)二元合金以及两个大分子：Mn(6)O(2)(H -sao)(6)(O(2)CH)(2)(CH(3)OH)(4)和 Co(4)(hmp)(4)(CH(3)OH)(4)Cl(4)。在所有情况下，我们计算的各向异性与全势能方法得到的结果非常吻合，尽管后者通常在计算上要求更高。
