Full-potential KKR calculations for metals and semiconductors
Full-potential KKR calculations for metals and semiconductors
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DOI：
10.1103/physrevb.60.5202
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发表时间：
1999-08-15
影响因子：
3.7
通讯作者：
Dederichs, PH
中科院分区：
文献类型：
--
作者：
Asato, M;Settels, A;Dederichs, PH
基于全电子全势(FP)Korringa-Kohn-Rostoker Green函数方法，利用密度泛函理论，系统地计算了金属(Al、Fe、Ni、Cu、Rh、Pd和Ag)和半导体(C、Si、Ge、GaAs、InSb、ZnSe和CdTe)的总能量。结果表明，计算的晶格参数和体模与其他FP方法，特别是全势线性缀加平面波方法的计算结果符合得很好。我们还比较了Perdew和Wang(PW91)的局域自旋密度近似(LSDA)和广义梯度近似(GGA)的不同之处，发现GGA纠正了LSDA对金属的缺陷，即对平衡晶格参数的低估和对体模的高估。另一方面，对于半导体来说，GGA并没有比LSDA有显著的改进。我们还讨论了基于FP-LSDA自旋密度的微扰GGA处理，给出了非常精确的总能量。此外，我们还证明了用FP-LSDA和FP-GGA计算得到的结构性质也可以在球势计算中达到精度，只要计算了全自旋密度，并正确地估计了Wigner-Seitz格子上的所有库仑积分和交换积分，这些积分出现在总能量的双重计数贡献中。[S0163-1829(99)15331-11]。
present systematic total energy calculations for metals (AI, Fe, Ni, Cu, Rh, Pd, and Ag) and semiconductors (C, Si, Ge, GaAs, InSb, ZnSe, and CdTe), based on the all-electron full-potential (FP) Korringa-Kohn-Rostoker Green's-function method, using density-functional theory. We show that the calculated lattice parameters and bulk moduli are in excellent agreement with calculated results obtained by other FP methods, in particular, the full-potential linear augmented-plane-wave method. We also investigate the difference between the local-spin-density approximation (LSDA) and the generalized-gradient approximation (GGA) of Perdew and Wang (PW91), and find that the GGA corrects the deficiencies of the LSDA for metals, i.e., the underestimation of equilibrium lattice parameters and the overestimation of bulk moduli. On the other hand, for semiconductors the GGA gives no significant improvement over the LSDA. We also discuss that a perturbative GGA treatment based on FP-LSDA spin densities,gives very accurate total energies. Further, we demonstrate that the accuracy of structural properties obtained by FP-LSDA and FP-GGA calculations can also be achieved in the calculations with spherical potentials, provided that the full spin densities are calculated and all Coulomb and exchange integrals over the Wigner-Seitz cell, occurring in the double-counting contributions of the total energy, are correctly evaluated. [S0163-1829(99)15331-11].