Band structure calculations on the layered compounds FeGa2S4 and NiGa2S4

Journal of Physics and Chemistry of Solids

Volumn 63, Issue 11, 2002, Pages 2019-2028

  Rushchanskii, K Z ^a   Haeuseler, H ^b   Bercha, D M ^c  

^a UZHGOROD NATIONAL UNIVERSITY   (Ukraine)

^b UNIVERSITY OF SIEGEN   (Germany)

^c UNIVERSITY OF RZESZÓW   (Poland)

Author keywords

A. Chalcogenides; C. Ab initio calculations; D. Defects; D. Magnetic properties

Indexed keywords

CHEMICAL BONDS; ELECTRIC FIELD EFFECTS; ENERGY GAP; HETEROJUNCTIONS; NICKEL COMPOUNDS;

LAYERED COMPOUNDS;

IRON COMPOUNDS;

EID: 0036836861     PISSN: 00223697     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-3697(02)00188-9     Document Type: Article

References (35)

1. Saiki K., Ueno K., Shimada T., Koma A. Application of van der Waals epitaxy to highly heterogeneous systems. J. Cryst. Growth. 95:1989;603.
2. 3-MX (Me=In or Ga, M=trivalent cation element, M′=divalent cation element, X=S, Se). Z. Kristallogr. 215:2000;205.
3. 4α 1T. Mater. Res. Bull. 15:1980;861.
4. 4. Z. Anorg. Allg. Chem. 533:1996;118.
5. Kuhn A., Chevy A. Refinement of the 2H GaS β-type. Acta Crystallogr. B32:1976;983.
6. Davydov A.S. Theory of Molecular Excitons. 1962;McGraw-Hill, New York.
7. Hulliger F. Structural Chemistry of Layer-Type Phases. 1976;Reidel, Dordrecht.
8. Shannon R.D. O'Keeffe M., Navrotsky A., Structure and Bonding in Crystals. vol. II:1981;Academic Press, New York.
9. Kovalev O.V. Stokes H.T., Hatch D.M., Representations of the Crystallographic Space Groups. Irreducible Representations, Induced Representations and Corepresentations. 1993;Brigham Young University, Provo.
10. Des Cloizeaux J. Orthogonal orbitals and generalized Wannier functions. Phys. Rev. 129:1963;554-566.
11. Kovalev O.V. Induced representation and corepresentation of space groups. Fiz. Tverd. Tela. 17:1975;1700-1707. in Russian.
12. Zak J. Symmetry specification of bands in solids. Phys. Rev. Lett. 45:1980;1025-1028.
13. Zak J. Continuity chords of bands in solids: the diamond structure. Phys. Rev. B. 25:1982;1344-1357.
14. Michel L., Zak J. Connectivity of energy bands in crystals. Phys. Rev. B. 59:1999;5998-6001.
15. Bacry H., Michel L., Zak J. Lecture Notes in Physics. vol. 313:1988;Spinger, New York.
16. Bercha D.M., Nebola I.I., Bercha I.V. Chain correlations and energy spectrum of the chain crystals. Fiz. Tverd. Tela. 28:(5):1978;1320-1325.
17. Bercha D.M., Nebola I.I., Bercha I.V. Sov. Phys. Solid State. 20:1978;759.
18. Bercha D.M., Mitin O.B., Rarenko I.M., Gritsyuk B.N. Band structure of CdSb and ZnSb crystals. Ukr. Phys. Zh. 28:1983;1523. in Russian.
19. BerchaD.M., SznajderM., Rushchanskii K.Z. Various approaches to obtain the minimal complexes of bands and their manifestation in spectra of strongly anisotropic crystals. Lulek T., Lulek B., Wal A., Symmetry and Structural Properties of Condensed Matter. 2001;376-382 World Scientific, Singapore.
20. Ihm J., Zunger A., Cohen M.L. Momentum-space formalism for the total energy of solids. J. Phys. C. 12:1979;4409-4422.
21. Kohn W., Sham L.J. Self-consistent equations including exchange and correlation effects. Phys. Rev. 140:1965;A1133-A1138.
22. Kleinman L., Bylander D.M. Efficacious form for model pseudopotentials. Phys. Rev. Lett. 48:1982;1425-1428.
23. Hamann D.R. Generalized norm-conserving pseudopotentials. Phys. Rev. B. 40:1989;2980-2987.
24. Troullier N., Martins J.L. Efficient pseudopotentials for plane-wave calculations. Phys. Rev. B. 43:1991;1993-2006.
25. Fuchs M., Scheffler M. Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory. Comp. Phys. Commun. 119:1998;67.
26. Perdew J.P., Wang Y. Accurate and simple density functional for the electronic exchange energy: generalized gradient approximation gas correlation energy. Phys. Rev. B. 33:1986;8800-8802.
27. Gonze X., Stumpf R., Scheffler M. Analysis of separable potentials. Phys. Rev. B. 44:1991;8503-8513.
28. Bockstedte M., Kley A., Neugebauer J., Scheffler M. Density-functional theory calculations for poly-atomic systems: electronic structure, static and elastic properties and ab initio molecular dynamics. Comput. Phys. Commun. 107:1997;187.
29. Monkhorst H.J., Pack J.D. Special points for Brillouin-zone integrations. Phys. Rev. B. 13:1976;5188-5192.
30. 3 by the numerical-basis-set LCAO method. J. Phys. Soc. Jpn. 64:1995;1622-1628.
31. 8, from ab initio calculations. J. Solid State Chem. 148:1999;143-149.
32. Emsley J. The Elements. 1989;Clarendon Press, Oxford.
33. Rustamov P.G., Guseinova M.A., Alidzhanov M.A., Safarov M.G. Synthesis and study of manganese gallium sulfide and manganese antimony sulfide. Russ. J. Inorg. Mater. 12:1976;1218-1219.
34. Schleich D.M., Wold A. Optical and electrical properties of quaternary chalcogenides. Mater. Res. Bull. 12:1977;111-114.
35. Cox P.A. The Electronic Structure and Chemistry of Solids. 1991;Oxford University Press, Oxford.