Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
复制标题
DOI：
10.1103/physrevb.83.121410
复制
发表时间：
2011-03
影响因子：
3.7
通讯作者：
Jianwei Sun;M. Marsman;A. Ruzsinszky;G. Kresse;J. Perdew
中科院分区：
文献类型：
--
作者：
Jianwei Sun;M. Marsman;A. Ruzsinszky;G. Kresse;J. Perdew
利用修正的Tao-Perdew-Staroverov-Scuseria （revTPSS）广义梯度近似，研究了CO分子在过渡金属（111）表面的解吸能以及过渡金属的表面能和晶格常数。由于能够区分单轨道区域和高轨道重叠区域，revTPSS比PBE广义梯度近似改进了这三个性质。没有广义梯度近似能达到这种性能，这被认为是半局部近似无法达到的。
Using the revised Tao-Perdew-Staroverov-Scuseria (revTPSS) metageneralized gradient approximation, a computationally efficient semilocal functional, we studied the desorption energies of the molecule CO on the (111) surfaces of transition metals as well as the surface energies and lattice constants of the underlying transition metals. Due to its ability to distinguish single-orbital regions from regions of high orbital overlap, revTPSS improves all three properties over the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation. No generalized gradient approximation matches this performance, which has been regarded as unreachable by semilocal approximations.