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Theoretical modelling of surface phonons

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Srivastava G., Tütüncü H.
Open Physics
|
2009
|
vol. 7
|
issue 2
209-219
EN
We present a mini review of progress made towards theoretical modelling of surface phonons. We outline the essential ingredients of two theoretical methods, viz. an adiabatic bond charge method for semiconductor surfaces and the ab-initio density-functional perturbation method for solid surfaces in general. From the results of theoretical calculations we establish trends and criteria for the existence of localized phonon modes on group-IV(001) and III-V(110) semiconductor surfaces. We further obtain signatures of characteristic vibrational modes which develop during dissociative molecular adsorption on Si(001) surfaces. The results are compared with available experimental measurements. Some remarks are forwarded regarding manipulation of surface phonon modes for scientific advances and technological applications.
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Ab initio calculations of the atomic and electronic structure of MgF2 (011) and (111) surfaces

100%
Vassilyeva A., Eglitis R., Kotomin E., Dauletbekova A.
Open Physics
|
2011
|
vol. 9
|
issue 2
515-518
EN
The results of ab initio slab calculations of surface relaxations, rumplings and charge distribution for the different terminations of the MgF2 (011) and (111) polar surfaces are presented and discussed. We have employed the computer code CRYSTAL with the Gaussian basis set and the hybrid B3PW exchange-correlation functional. Despite the ionic nature of the chemical bonding at both surfaces, a considerable decrease of the optical band gap is predicted (1.3 eV or 10%) for the (111) surface as compared to the bulk.
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