Electronic and optical properties of iron pyrite

Journal of Alloys and Compounds

Volumn 509, Issue 6, 2011, Pages 3042-3047

  Vadkhiya, L ^a   Ahuja, B L ^a  

^a M L SUKHADIA UNIVERSITY   (India)

Author keywords

APW); Basis set (LCAO; Compton scattering; Dielectric function; Transition metal compound

Indexed keywords

APW); AUGMENTED PLANE-WAVE METHOD; BASIS-SET (LCAO; COMPTON; COMPTON PROFILES; DENSITY OF STATE; DIELECTRIC FUNCTIONS; ENERGY BAND; HARTREE-FOCK; HYBRIDISATION; LINEAR COMBINATION OF ATOMIC ORBITALS; MOMENTUM DENSITY; PHOTOVOLTAICS;

COMPTON SCATTERING; OPTICAL PROPERTIES; QUANTUM CHEMISTRY; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

DENSITY FUNCTIONAL THEORY;

EID: 78651350822     PISSN: 09258388     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jallcom.2010.11.196     Document Type: Article

References (38)

1. V. Eyert, K.-H. Hock, S. Fiechter, and H. Tributsch Phys. Rev. B 57 1998 6350 6359
2. J.A. Wilson, and A.D. Yoffe Adv. Phys. 18 1969 193 335
3. S.K. Srivastava, and B.N. Avasthi J. Mater. Sci. 23 1985 3801 3815
4. H. Tributsch Z. Naturforsch. A 32 1977 972 985
5. G. Will, J. Lauterjung, H. Schmitz, and E. Hinze C. Homan, R.K. MacCrone, E. Whalley, Materials Research Society Symp. Proc., vol. 22 1984 Elsevier New York
6. G.L. Zhao, J. Callaway, and M. Hayashibara Phys. Rev. B 48 1993 15781 15786
7. M. Womes, R.C. Karnatak, J.M. Esteva, I. Lefebvre, G. Allan, J. Olivier-Fourcades, and J.C. Jumas J. Phys. Chem. Solids 58 1997 345 352
8. A. Schlegel, and P. Wachter J.Phys. C.: Solid State Phys. 9 1976 3363 3369
9. I. Opahle, K. Koepernik, and H. Eschrig Phys. Rev. B 60 1999 14035 14041
10. P. Cervantes, Z. Slanic, F. Bridges, E. Knittle, and Q. Williams J. Phys. Chem. Solids 63 2002 1927 1933
11. J. Muscat, A. Hung, S. Russo, and I. Yarovsky Phys. Rev. B 65 2002 054107 054118
12. J. Kokubun, K. Ishida, D. Cabaret, F. Mauri, R.V. Vedrinskii, V.L. Kraizman, A.A. Novakovich, E.V. Krivitskii, and V.E. Dmitrienko Phys. Rev. B 69 2004 245103 245116
13. A. Hung, J. Muscat, I. Yarovsky, and S.P. Russo Surf. Sci. 513 2002 511 524
14. E.Z. Kurmaev, J. van Ek, D.L. Ederer, L. Zhou, T.A. Callcott, R.C.C. Perera, V.M. Cherkashenko, S.N. Shamin, V.A. Trofimova, S. Bartkowski, M. Neumann, A. Fujimori, and V.P. Moloshag J. Phys.: Condens. Matter 10 1998 1687 1697
15. S. Suga, A. Kimura, T. Matsushita, A. Sekiyama, S. Imada, K. Mamiya, A. Fujimori, H. Takahashi, and N. Mori Phys. Rev. B 60 1999 5049 5054
16. K.C. Prince, K. Kuepper, M. Neumann, D. Cocco, F. Bondino, M. Zangrando, M. Zacchigna, M. Matteucci, and F. Parmigiani J. Phys.: Condens. Matter 16 2004 7397 7404
17. K.C. Prince, M. Matteucci, K. Kuepper, S.G. Chiuzbaian, S. Bartkowski, and M. Neumann Phys. Rev. B 71 2005 085102 085110
18. G.U. von Oertzen, W.M. Skinner, and H.W. Nesbitt Phys. Rev. B 72 2005 235427 235437
19. M.J. Cooper, P.E. Mijnarends, N. Shiotani, N. Sakai, and A. Bansil X-ray Compton Scattering 2004 Oxford University Press New York
20. B.L. Ahuja, V. Sharma, A. Rathor, A.R. Jani, and B.K. Sharma Nucl. Instrum. Methods B 262 2007 391 398
21. B.G. Williams, Compton Scattering 1977 McGraw-Hill London
22. J. Felsteiner, P. Pattison, and M.J. Copper Phil. Mag. 30 1974 537 548
23. V.R. Saunders, R. Dovesi, C. Roetti, R. Orlando, C.M. Zicovich-Wilson, N.M. Harrison, K. Doll, B. Civalleri, I. Bush, Ph. D'Arco, and M. Llunell CRYSTAL03 User's Manual 2003 University of Torino Torino and references therein
24. M.D. Towler, A. Zupan, and M. Causa Comp. Phys. Commun. 98 1996 181 205
25. M. Harb, P. Labeguerie, I. Baraille, and M. Rerat Phys. Rev. B 80 2009 235131 235137
26. T. Shimazaki, and Y. Asai J. Chem. Phys. 132 2010 224105 224111
27. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048 5079
28. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865 3868
29. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785 789
30. S.H. Vosko, L. Wilk, and M. Nusair Can. J. Phys. 58 1980 1200 1211
31. D.D. Johnson Phys. Rev. B 38 1988 12807 12813
32. F. Biggs, L.B. Mandelsohn, and J.B. Mann Atom. Data Nucl. Data Tables 16 1975 201 308
33. P. Blaha, K. Schwarz, and J. Luitz WIEN code, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties 2001 Vienna University of Technology Vienna, Austria
34. P. Blaha, K. Schwarz, P. Sorantin, and S.B. Trickey Comput. Phys. Commun. 59 1990 399 415
35. C. Amrosch-Draxl, and J.O. Sofo Comput. Phys. Commun. 175 2006 1 14
36. S. Suga, K. Inoue, M. Taniguchi, S. Shin, M. Seki, K. Sato, and T. Teranishi J. Phys. Soc. Jpn. 52 1983 1848 1856
37. I.J. Ferrer, D.M. Nevskaia, C. de las Heras, and C. Sanchez Solid State Commun. 74 1990 913 916
38. A. Ennaoui, S. Fiechter, Ch. Pettenkofer, N. Alonso-Vante, K. Bilker, M. Bronold, Ch. Höpfner, and H. Tributsch Sol. Energy Mater. Sol. Cells 29 1993 289 370