Surface energies, work functions, and surface relaxations of low index metallic surfaces from first principles

By Nicholas Singh-Miller, Nicola Marzari. 2008

408 citations recorded by the source corpus.

We study the relaxations, surface energies, and work functions of low-index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110), and (111) surfaces of Al, Pd, Pt, and Au and the (0001) surface of Ti, chosen for their use as contact or lead materials in nanoscale devices. We consider clean, mostly nonreconstructed surfaces in the slab-supercell approximation. Particular attention is paid to the convergence of these quantities with respect to slab thickness; furthermore, different methodologies for the calculation of work functions and surfaces energies are compared. We find that the use of bulk references for calculations of surface energies and work functions can be detrimental to convergence unless numerical grids are closely matched, especially when surface relaxations are being considered. Our results and comparison show that calculated values often do not quantitatively match experimental values. This may be understandable for the surface relaxations and surface energies, where experimental values can have large error but even for the work functions, neither local nor semilocal functionals emerge as an accurate choice for every case.

Subfields: Atomic and Molecular Physics, and Optics

View Paper: https://www.semanticscholar.org/paper/422378c375092a907c0a4327384f8894832490bf

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In Atomic and Molecular Physics, and Optics

1. Jianwei Miao
2. R. Hebert
3. Tzu-Jen Lin
4. Seiji Yunoki

Citations in the corpus

• OH-terminated two-dimensional transition metal carbides and nitrides as ultralow work function materials (2015, background): “ a material that is related to the bulk properties (through the Fermi energy) and is influenced by the surface properties such as the surface index, the surface relaxation, and the surface adsorbates [1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11]. Moreover, the work function is one of the most important techno”
• Viewpoint: metallurgical aspects of powder bed metal additive manufacturing (2016, background): “Surface energies are difficult to determine experimentally, but progress in density functional theory offers an emerging alternative for obtaining surface energy data for some materials and surface orientations [37, 38].”
• Reliable computational design of biological-inorganic materials to the large nanometer scale using Interface-FF (2017, background): “[30].”