Establishing the Accuracy of Broadly Used Density Functionals in Describing Bulk Properties of Transition Metals

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• 作者：Patanachai Janthon ; Sergey M. Kozlov ; Francesc Vi帽es ; Jumras Limtrakul ; Francesc Illas
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2013
• 出版时间：March 12, 2013
• 年：2013
• 卷：9
• 期：3
• 页码：1631-1640
• 全文大小：307K
• 年卷期：v.9,no.3(March 12, 2013)
• ISSN：1549-9626

文摘

The performance of various commonly used density functionals is established by comparing calculated values of atomic structure data, cohesive energies, and bulk moduli of all transition metals to available experimental data. The functionals explored are the Ceperley鈥揂lder (CA), Vosko鈥揥ilk鈥揘ussair (VWN) implementation of the Local Density Approximation (LDA); the Perdew鈥揥ang (PW91) and Perdew鈥揃urke鈥揈rnzerhof (PBE) forms of the Generalized Gradient Approximation (GGA), and the RPBE and PBEsol modifications of PBE, aimed at better describing adsorption energies and bulk solid lattice properties, respectively. The present systematic study shows that PW91 and PBE consistently provide the smallest differences between the calculated and experimental values. Additional calculations of the (111) surface energy of several face centered cubic (fcc) transition metals reveal that LDA produces the most accurate results, while all other functionals significantly underestimate the experimental values. RPBE severely underestimates surface energy, which may be the origin for the reduced surface chemical activity and the better performance of RPBE describing adsorption energies.