Theoretical maps of work-function anisotropies

Fall, C. J.; Binggeli, N.; Baldereschi, A.

doi:10.1103/physrevb.65.045401

Cited by 39 publications

(24 citation statements)

References 24 publications

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“…As in the previous subsection regarding the surface energy, oscillations can be seen. Furthermore, it is know that the work function of different facets can differ greatly 72 and the general trend is that work func- tion will decrease with decreasing layer packing, which is consistent with the findings in Fig. 5.…”

Section: Work Functionsupporting

confidence: 87%

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

2009

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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 non-reconstructed 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 semi-local functionals emerge as an accurate choice for every case.

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Section: Work Functionsupporting

confidence: 87%

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

2009

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“…Strong relaxation of the ͑111͒ orientation has also been noted in previous local density functional and empirical potential calculations for clean W͑111͒. 36,37 IV. DISCUSSION…”

Section: Theoretical Studiessupporting

confidence: 61%

Growth morphology, structure, and magnetism of ultrathin Co films on W(111)

et al. 2003

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The growth morphology, structure, and magnetism of ultrathin Co films on the W͑111͒ surface are studied with conventional and spin polarized low energy electron microscopy and diffraction and first principles total energy calculations. Pseudo-layer-by-layer growth of thick pseudomorphic ͑ps͒ Co films is observed at 380 K, while Stranski-Krastanov growth and transformation to a ͑6ϫ6͒ closed-packed structure are observed at higher temperatures. On the basis of the calculations, only one ps Co monolayer is expected to be thermodynamically stable against three-dimensional island formation. Calculations also indicate that the magnetic moment on Co atoms at the interface is reduced due to strong hybridization with the substrate, but remains non-zero even for the single ps monolayer. Metastable ps Co/W͑111͒ is found experimentally to be ferromagnetically ordered at 380 K when film thickness exceeds 7.6 ps ML. Although only in-plane magnetization is observed, substrate atomic steps have a strong influence on the magnetization easy axis and magnetic domain structure, which suggests that the in-plane magnetocrystalline anisotropy is weak.

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“…The work function surface anisotropy, however, can be quite large: for tungsten, it is of the order of 1 eV. 7 The anisotropy was already theoretically addressed by Smoluchowski. 8 According to his model, at a "more open" 9 surface, relaxation of the electrons "smoothes" the surface charge.…”

Section: Introductionmentioning

confidence: 99%

Interrelation of Work Function and Surface Stability: The Case of BaAl₄

et al. 2005

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The relationship between the work function (Φ) and the surface stability of compounds is, to our knowledge, unknown, but very important for applications such as organic light-emitting diodes. This relation is studied using first-principles calculations on various surfaces of BaAl4. The most stable surface [Ba terminated (001)] has the lowest Φ (1.95 eV), which is lower than that of any elemental metal including Ba. Adding barium to this surface neither increases its stability nor lowers its work function. BaAl4 is also strongly bound. These results run counter to the common perception that stability and a low Φ are incompatible. Furthermore, a large anisotropy and a stable low-work-function surface are predicted for intermetallic compounds with polar surfaces.

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Theoretical maps of work-function anisotropies

Cited by 39 publications

References 24 publications

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

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

Growth morphology, structure, and magnetism of ultrathin Co films on W(111)

Interrelation of Work Function and Surface Stability: The Case of BaAl₄

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Theoretical maps of work-function anisotropies

Cited by 39 publications

References 24 publications

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

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

Growth morphology, structure, and magnetism of ultrathin Co films on W(111)

Interrelation of Work Function and Surface Stability: The Case of BaAl4

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Interrelation of Work Function and Surface Stability: The Case of BaAl₄