Ab initio study of the electronic and atomic structure of the wolframite-type ZnWO4

Solid State Communications

Volumn 149, Issue 11-12, 2009, Pages 425-428

  Kalinko, A ^a   Kuzmin, A ^a   Evarestov, R A ^b  

^a UNIVERSITY OF LATVIA   (Latvia)

^b ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

A. ZnWO4; C. Ab initio calculations; D. Electronic band structure

Indexed keywords

ATOMIC PHYSICS; BAND STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTIVITY; ELECTRON MOBILITY; ELECTRONIC PROPERTIES; ENERGY GAP; HAMILTONIANS; PROBABILITY DENSITY FUNCTION; PROGRAMMING THEORY; QUANTUM CHEMISTRY; TUNGSTEN COMPOUNDS; ZINC;

A. ZNWO4; AB INITIO STUDIES; AB-INITIO QUANTUM CHEMISTRY CALCULATIONS; C. AB INITIO CALCULATIONS; D. ELECTRONIC BAND STRUCTURE; DENSITY-FUNCTIONAL (DF); DFT THEORY; HARTREE FOCK (HF); ORBITALS; PARTIAL DENSITIES; WIDE BAND GAP MATERIALS; ZINC TUNGSTATE;

CRYSTAL ATOMIC STRUCTURE;

EID: 58749102734     PISSN: 00381098     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ssc.2009.01.003     Document Type: Article

References (30)

1. Wang H., Medina F.D., Liu D.D., and Zhou Y.D. J. Phys: Condens. Matter 6 (1994) 5373
2. Kraus H., Mikhailik V.B., Ramachers Y., Day D., and Hutton K.B. J. Telfer, Phys. Lett. B 610 (2005) 37
3. Grassmann H., Moser H.G., and Lorenz E. J. Lumin. 33 (1985) 21
4. Phani A.R., Passacantando M., Lozzi L., and Santucci S. J. Mater. Sci. 35 (2000) 4879
5. Kuzmin A., Kalendarev R., Kursitis A., and Purans J. J. Non-Cryst. Solids 353 (2007) 1840
6. Schofield P.F., Knight K.S., and Cressey G. J. Mater. Sci. 31 (1996) 2873
7. Kraus H., Mikhailik V.B., Vasylechko L., Day D., Hutton K.B., Telfer J., and Prots Yu. Phys. Status Solidi (a) 204 (2007) 730
8. Kuzmin A., and Purans J. Rad. Measurements 33 (2001) 583
9. Liu Y., Wang H., Chen G., Zhou Y.D., Gu B.Y., and Hu B.Q. J. Appl. Phys. 64 (1998) 4651
10. Wang H., Medina F.D., Zhou Y.D., and Zhang N.Q. Phys. Rev. B 45 (1992) 10356
11. Kolobanov V.N., Kamenskikh I.A., Mikhailin V.V., Shpinkov I.N., Spassky D.A., Zadneprovsky B.I., Potkin L.I., and Zimmerer G. Nucl. Instrum. Methods Phys. Res. A 486 (2002) 496
12. Grigorjeva L., Millers D., Chernov S., Pankratov V., and Watterich A. Rad. Measurements 33 (2001) 645
13. Mikhailik V.B., Kraus H., Miller G., Mykhaylyk M.S., and Wahl D. J. Appl. Phys. 97 (2005) 083523
14. Mikhrin S.B., Mishin A.N., Potapov A.S., Rodnyi P.A., and Voloshinovskii A.S. Nucl. Instrum. Methods Phys. Res. A 486 (2002) 295
15. Nagirnyi V., Feldbach E., Jönsson L., Kirm M., Kotlov A., Lushchik A., Nefedov V.A., and Zadneprovski B.I. Nucl. Instrum. Methods Phys. Res. A 486 (2002) 395
16. Itoh M., Fujita N., and Inabe Y. J. Phys. Soc. Jap. 75 (2006) 084705
17. Hizhnyi Yu.A., Nikolaenko T.N., and Nedilko S.G. Phys. Status Solidi (c) 4 (2007) 1217
18. R. Dovesi, et al. Crystal06, Users manual, University of Turin, 2006
19. Hay P.J., and Wadt W.R. J. Chem. Phys. 82 (1985) 270 284, 299
20. Hurley M.M., Pacios L.F., Christiansen P.A., Ross R.B., and Ermler W.C. J. Chem. Phys. 84 (1986) 6840
21. Cora F., Patel A., Harrison N.M., Dovesi R., and Catlow C.R. J. Amer. Chem. Soc. 118 (1996) 12174
22. Piskunov S., Heifets E., Eglitis R.I., and Borstel G. Comput. Mater. Sci. 29 (2004) 165
23. Monkhorst H.J., and Pack J.D. Phys. Rev. B 13 (1976) 5188
24. Vosko S.H., Wilk L., Nusair M., and Can. J. Phys. 58 (1980) 1200
25. Perdew J.P., Chevary J.A., Vosko S.H., Jackson K.A., Pederson M.R., Singh D.J., and Fiolhais C. Phys. Rev. B 46 (1992) 6671
26. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
27. Perdew J.P. Electronic Structure of Solids (1991), Akademie Verlag, Berlin
28. Becke A.D. J. Chem. Phys. 98 (1993) 5648
29. Adamo C., and Barone V. J. Chem. Phys. 110 (1999) 6158
30. Evarestov R.A. Quantum Chemistry of Solids (2007), Springer, Berlin