Revisiting the nature of the ZnO ground state: Influence of spin-orbit coupling

Chemical Physics Letters

Volumn 462, Issue 1-3, 2008, Pages 18-22

  Boughdiri, Salima ^a   Tangour, Bahoueddine ^b   Teichteil, Christian ^c   Barthelat, Jean Claude ^c   Leininger, Thierry ^c  

^a FACULTÉ DES SCIENCES DE TUNIS   (Tunisia)

^b UNIVERSITÉ DE TUNIS EL MANAR   (Tunisia)

^c CNRS   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRONIC STATES; ZINC ALLOYS; ZINC OXIDE;

GROUND-STATE; LOW-LYING ELECTRONIC STATES; RELATIVISTIC CALCULATIONS; SPIN-ORBIT COUPLING;

SEMICONDUCTING ZINC COMPOUNDS;

EID: 49649128315     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2008.06.091     Document Type: Article

References (17)

1. Fancher C.A., de Clercq H.L., Thomas O.C., Robinson D.W., and Bowen K.H. J. Chem. Phys. 109 19 (1998) 8426
2. Bauschlicher Jr. C.W., and Langhoff S.R. Chem. Phys. Lett. 126 2 (1986) 163
3. Boldyrev A.I., and Simons J. Mol. Phys. 92 3 (1997) 365
4. Bauschlicher Jr. C.W., and Partridge H. J. Chem. Phys. 109 9 (1998) 8430
5. Moravec V.D., Klopcic S.A., Chatterjee B., and Jarrold C.C. Chem. Phys. Lett. 341 (2001) 313
6. H.-J. Werner et al., Molpro, version 2006.1, a package of ab initio programs, see , 2006.
7. Figgen D., Rauhut G., Dolg M., and Stoll H. Chem. Phys. 311 (2005) 227
8. B. Metz, H. Stoll, private communication.
9. Dunning Jr. T. J. Chem. Phys. 90 (1989) 1007
10. Bauschlicher Jr. C.W., Rosi M., and Langhoff S.R. Chem. Phys. 146 (1990) 237
11. Knowles P.J., Hampel C., and Werner H.-J. J. Chem. Phys. 99 (1993) 5219
12. Werner H.-J., and Knowles P.J. J. Chem. Phys. 89 (1988) 5803
13. Karlström G., et al. Comput. Mater. Sci. 28 (2003) 222
14. Vallet V., Maron L., Teichteil C., and Flament J.-P. J. Chem. Phys. 113 4 (2000) 1391
15. Teichteil C., Maron L., and Vallet V. Relativistic Electronic Structure Theory. In: Schwerdtfeger P. (Ed). Applications vol. II (2004), Elsevier, Amsterdam 1 (Chapter 8)
16. Herzberg G. Molecular Spectra and Molecular Structure I. Spectra of Diatomic Molecules (1950), D Van Nostrand Company, Princeton NJ
17. Kim J.H., Li X., Wang L.-S., de Clercq H.L., Fancher C.A., Thomas O.C., and Bowen K.H. J. Phys. Chem. A 105 23 (2001) 5709