Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials
Density-functional theory modeling of bulk magnetism with spin-dependent pseudopotentials
复制标题
具有自旋相关赝势的体磁性的密度泛函理论建模
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
E. Carter
中科院分区：
文献类型：
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作者：
F. Starrost;Hanchul Kim;S. Watson;E. Kaxiras;E. Carter
近年来发展起来的自旋相关赝势极大地改进了孤立过渡金属原子的能量学描述[S。C.沃森和E. A. Carter，B 58，R13 309（1998）]。自旋相关赝势是由自旋中性赝势和全极化原子赝势的组合得到的，利用自洽的局域自旋极化来适应不同的环境.它们的使用扩展到散装材料在目前的工作中，我们已经实现了自旋相关的赝势形式主义的实空间密度泛函理论代码。体铁，钴，镍产量的晶格常数和体积模量的方法采用密度泛函理论的局部密度近似的准确性内的计算，除了高估的铁体积模量。然而，磁矩是在显着更好的协议与实验和公布的全电子计算时，自旋相关的赝势。
The recently developed spin-dependent pseudopotentials markedly improve the description of the energetics of isolated transition metal atoms [S. C. Watson and E. A. Carter, Phys. Rev. B 58, R13 309 (1998)]. Spin-dependent pseudopotentials are obtained from a combination of spin-neutral and fully polarized atomic pseudopotentials, employing the self-consistent local spin polarization to adapt to different environments. Their use is extended to bulk materials in the current work, where we have implemented the spin-dependent pseudopotential formalism within a real-space density functional theory code. Calculations on bulk Fe, Co, and Ni yield lattice constants and bulk moduli within the accuracy expected of a method employing the local density approximation of density functional theory, except for an overestimated Fe bulk modulus. However, the magnetic moment is in dramatically better agreement with experiment and published all-electron calculations when the spin-dependent pseudopotentials are employed.