处理不同的成键情况：用无规相近似重新审视Au-Cu合金
Treating different bonding situations: Revisiting Au-Cu alloys using the random phase approximation
摘要：
采用最新的无规相近似（RPA）方法研究了铜金合金的基态平衡性质。我们估计的晶格常数与实验一致，平均绝对百分比误差（MAPE）为1.4%。半局部泛函，如广义梯度近似（GGA）的Perdew，伯克，和Ernzerhof（PBE）和强约束和适当的规范（SCAN）未能提供准确的体积模量，这表明他们无法描述系统在拉伸或压缩状态的平衡几何。我们发现，RPA中存在的非局域性能够描述两个离域电子密度（散装元素成分结晶合金）之间的过渡，提供准确的形成能。基于我们的研究结果，我们得出结论，这是很难找到一个通用的密度泛函，可以给广泛的金属间化合物合金的性能的准确结果。然而，RPA可以捕获不同的键合情况，通常比其他密度泛函更好。它给出了准确的结果，广泛的基态性能的合金，从金属完全填充的d-壳层。
英文摘要：
The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error (MAPE) of 1.4 percent. Semi-local functionals such as the generalized gradient approximation (GGA) of Perdew, Burke, and Ernzerhof (PBE) and strongly constrained and appropriately normed (SCAN) fail to provide accurate bulk moduli, which indicate their inability to describe the system in a stretched or compressed state with respect to the equilibrium geometry. We find that the non-locality present in RPA is able to describe the transition between two delocalized electron densities (bulk elemental constituents to crystallized alloys), as required to provide accurate formation energies. Based on our results, we conclude that it is difficult to find a universal density functional which can give accurate results for a wide range of properties of intermetallic alloys. However, RPA can capture different bonding situations, often better than other density functionals. It gives accurate results for a wide range of ground state properties for the alloys, generated from metals with completely filled d-shells.
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