Order-N Green's function technique for local environment effects in alloys
Order-N Green's function technique for local environment effects in alloys
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DOI：
10.1103/physrevlett.76.4203
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发表时间：
1996-05-27
影响因子：
8.6
通讯作者：
Skriver, HL
中科院分区：
文献类型：
--
作者：
Abrikosov, IA;Niklasson, AMN;Skriver, HL
我们发展了一种新的方法来计算具有任意原子组态的大晶体系统的基态性质的基础上的绿色函数技术结合一个自洽的有效介质为基础的随机占据的晶格。局部自洽多重散射方法和相干势近似是我们一般公式的两个简单的限制。对两个合金系Cu-Zn和Rh-Pd的计算表明了该方法的有效性和良好的收敛性。
We have developed a new approach to the calculations of ground state properties of large crystalline systems with arbitrary atomic configurations based on a Green's function technique in conjunction with a self-consistent effective medium for the underlying randomly occupied lattice. The locally self-consistent multiple scattering method and the coherent potential approximation are two simple limits of our general formulation. The efficiency and the excellent convergence properties of the method are demonstrated in calculations for two alloy systems, Cu-Zn and Rh-Pd.