Ab initio calculations of MgF2 (0 0 1) and (0 1 1) surface structure

Physica B: Condensed Matter

Volumn 405, Issue 8, 2010, Pages 2125-2127

  Vassilyeva, A F ^a   Eglitis, R I ^b   Kotomin, E A ^b,c   Dauletbekova, A K ^a  

^a L N GUMILYOV EURASIAN NATIONAL UNIVERSITY   (Kazakhstan)

^b UNIVERSITY OF LATVIA   (Latvia)

^c MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

Author keywords

Ab initio calculations; Atomic and electronic structure; Effective charges; MgF2 crystal; Optical band gap; Surface relaxation; Surfaces

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; BULK VALUE; CHEMICAL BONDINGS; EFFECTIVE CHARGE; EFFECTIVE CHARGES; EXPERIMENTAL VALUES; HYBRID EXCHANGE; MGF2 CRYSTAL; POLAR SURFACES;

CALCULATIONS; CHEMICAL BONDS; CRYSTAL ATOMIC STRUCTURE; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ENERGY GAP; OPTICAL BAND GAPS; SURFACE RELAXATION;

SURFACE STRUCTURE;

EID: 77949264200     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.01.118     Document Type: Article

References (21)

1. Lide David.R. Handbook of Chemistry and Physics. 87 ed. (1998), CRC Press, Boca Raton, FL pp. 4-67
2. Patnaik P. Handbook of Inorganic Chemicals (2002), McGraw-Hill
3. Vidal-Valat G., Vidal J.P., Zeyen C.M.E., and Kurki-Suonio A. Acta Crystallogr. B 35 (1979) 1584
4. Saunders V.R., Dovesi R., Roetti C., Causa M., Harrison N.M., Orlando R., and Zicovich-Wilson C.M. CRYSTAL-2003 User Manual (2003), University of Torino, Torino, Italy
5. Perdew J.P., and Wang Y. Phys. Rev. B 33 (1986) 8800
6. Perdew J.P., and Wang Y. Phys. Rev. B 40 (1989) 3399E
7. Perdew J.P., and Wang Y. Phys. Rev. B 45 (1992) 13244
8. Heifets E., Eglitis R.I., Kotomin E.A., Maier J., and Borstel G. Phys. Rev. B 64 (2001) 235417
9. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comput. Mater. Sci. 29 (2004) 165
10. Piskunov S., Kotomin E.A., Heifets E., Maier J., Eglitis R.I., and Borstel G. Surf. Sci. 575 (2005) 75
11. Eglitis R.I., and Vanderbilt D. Phys. Rev. B 76 (2007) 155439
12. Eglitis R.I., and Vanderbilt D. Phys. Rev. B 77 (2008) 195408
13. Eglitis R.I., and Vanderbilt D. Phys. Rev. B 78 (2008) 155420
14. Shi H., Eglitis R.I., and Borstel G. Phys. Rev. B 72 (2005) 045109
15. Shi H., Eglitis R.I., and Borstel G. J. Phys.: Condens. Matter 18 (2006) 8367
16. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
17. Catti M., Dovesi R., Pavese A., and Saunders V.R. J. Phys.: Condens. Matter 3 (1991) 4151
18. Carthy M., and Harrison N.M. Phys. Rev. B 49 (1994) 8574
19. Catlow C.R.A., and Stoneham A.M. J. Phys. C: Solid State Phys. 16 (1983) 4321
20. Bochiccio R.C., and Reale H.F. J. Phys. B: At. Mol. Opt. Phys. 26 (1993) 4871
21. Durand P., Farge G., and Lambert M. J. Phys. Chem. Sol. 30 (1969) 1353