International School for Advanced Studies (SISSA), Via Bonomea 265, I-34136 Trieste, Italy.
J Phys Condens Matter. 2013 Apr 10;25(14):145401. doi: 10.1088/0953-8984/25/14/145401. Epub 2013 Mar 11.
We compare the performance of the Wu and Cohen (WC, 2006 Phys. Rev. B 73 235116) and of the PBEsol (2008 Phys. Rev. Lett. 100 136406) exchange and correlation functionals on the phonon dispersions of face-centered cubic metals copper, silver, gold, nickel, palladium, platinum, rhodium, and iridium. The WC and the PBEsol frequencies are found to be close to each other and intermediate between the local density approximation (LDA) and the Perdew, Burke, and Ernzerhof (PBE) result (1996 Phys. Rev. Lett. 77 3865). In copper, silver, palladium, platinum, and rhodium, the WC and PBEsol frequencies match the experimental inelastic neutron scattering data better than the LDA or PBE. In nickel, gold, and iridium, PBE (for nickel) or LDA (for gold and iridium) remain the best functionals among these four possibilities.
我们比较了 Wu 和 Cohen（WC，2006 Phys. Rev. B 73 235116）和 PBEsol（2008 Phys. Rev. Lett. 100 136406）交换关联泛函在面心立方金属铜、银、金、镍、钯、铂、铑和铱的声子色散上的性能。发现 WC 和 PBEsol 的频率彼此接近，介于局域密度近似（LDA）和 Perdew、Burke 和 Ernzerhof（PBE）结果（1996 Phys. Rev. Lett. 77 3865）之间。在铜、银、钯、铂和铑中，WC 和 PBEsol 的频率比 LDA 或 PBE 更能匹配实验的非弹性中子散射数据。在镍、金和铱中，PBE（对于镍）或 LDA（对于金和铱）在这四种可能性中仍然是最好的泛函。
