Tight-binding self-consistent

Early theoretical studies based on a semi-empirical self-consistent tight-binding scheme indicate that the core-level shifts in the Pd/W(l 10) and PtAV(l 10) systems come from initial state effects (d-s,p rehybridisation, for example) [37]. The calculated shift for the Pd core level was 0.7 eV versus the value of 0.8 eV measured experimentally [53]. More sophisticated calculations (fiill-potential linear muffin-tin orbital method with LDF) for the Pd/Mo(110) system also indicate that the Pd 3d core-level shifts reflect initial state effects (substantial polarization of electrons around Pd) [40]. In this case, the calculated Pd 3ds/2 core level (0.9 eV) is identical to the experimental value and most of it (0.77 eV) comes from initial state effects while the rest (0.13 eV) originates in changes in the screening of the core hole [40]. 

Schelling PK, Yu N, Halley JW (1998) Self-consistent tight-binding atomic-relaxation model of titanium dioxide. Phys Rev B 58 1279-1293. 

Finnis M. W., Paxton A. T., Methfessel M. and van Schilfgaarde M., Crystal Structures of Zirconia from First Principles and Self-Consistent Tight Binding, Phys. Rev. Lett. 81, 5149 (1998). 

As an example, we give below the contributions to the cohesion energy of two simple insulators MgO and NaCl, taken with reference to the ions, obtained by the self-consistent tight-binding method (Moukouri and Noguera, 1993). 

In very thin films, new effects may take place, because the finite thickness is responsible for further modifications of the Madelung potential. This shows up, for example, when one considers unsupported MgO films, with thicknesses n ranging from 1 to 6 atomic planes and several orientations ((100), (110) and (211)). As a first gross approximation, the atoms may be assumed to remain at their bulk positions. The application of the self-consistent tight-binding method yields the gap width A and the ionic charges Qs borne by the surface atoms, as a function of their coordination number Zg. The results are as follows ... 

B3.2.2.1 TIGHT BINDING FROM EMPIRICAL TO SELF-CONSISTENT... 

Elstner M, Porezag D, Jungnickel G, Eisner J, Flaugk M, Frauenheim Th, Suhai S and Seifert G 1998 Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties Phys. Rev. B 58 7260... 

MULTI-SCALE QM/MM METHODS WITH SELF-CONSISTENT-CHARGE DENSITY-FUNCTIONAL-TIGHT-BINDING (SCC-DFTB)... 

Keywords Self-consistent-charge density-functional-tight-binding, Generalized solvent boundary... 

G. Seifert, Phys. Rev. B, 58, 7260 (1998). Self-consistent-charge Density-Functional Tight-binding Method for Simulations of Complex Materials Properties. 

Frauenherm, T.. Seifert, G., Elstner, M., Hajnal, Z., Jungnickel. G.. Porezag. D.. Suhai. S.. and Scholz. R. 2000. A Self-consistent Charge Density-functional Based Tight-binding Method for Predictive Materials Simulations in Physics, Chemistry and Biology , Phys. Stat. Sol. B. 217. 41. 

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