Ab initio density functional studies of stepped TaC surfaces

Physical Review B - Condensed Matter and Materials Physics

Volumn 67, Issue 8, 2003, Pages

  Shenoy, V B ^a   Ciobanu, C V ^a  

^a Brown University   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

TRANSITION ELEMENT;

AB INITIO CALCULATION; ARTICLE; CORROSION; DENSITY FUNCTION CALCULATION; DIPOLE; MOLECULAR INTERACTION; MOLECULAR MODEL; STRUCTURE ANALYSIS;

EID: 17144451648     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.67.081402     Document Type: Article

References (23)

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19. The fact that the point corresponding to (formula presented) lies below the linear fit (Fig. 22) indicates the presence of a short-range attraction between the steps, which has also been inferred from experimental observations in Ref. 4. We defer a discussion on the origin of this short-range interaction to a later publication.
20. A similar notation for the stiffness of steps as a function of their height was used by K. Sudoh, T. Yoshinobu, H. Iwasaki, and E D. Williams, Phys. Rev. Lett.80, 5152 (1998).
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22. The elastic constants for TaC are taken from L.E. Toth, Transition Metal Carbides and Nitrides (Academic Press, New York, 1971), p. 148.
23. While the elastic interactions in Eq. (3) are given for an isotropic elastic material, we have also studied the effect of elastic anisotropy using the expressions derived in V B. Shenoy, S. Zhang, and W F. Saam, Surf. Sci.467, 58 (2000). We find a difference of about 40% in the magnitude of the interactions when the effects of elastic anisotropy are included.