Density functional theory study of Al-doped hematite

Physica Scripta

Volumn 85, Issue 1, 2012, Pages

  Rivera, Richard ^a   Pinto, Henry P ^b   Stashans, Arvids ^a   Piedra, Lorena ^a  

^a UNIVERSIDAD TÉCNICA PARTICULAR DE LOJA   (Ecuador)

^b JACKSON STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AL INCORPORATION; ANTIFERROMAGNETICS; ATOMIC DISPLACEMENT; CHEMICAL BONDINGS; CRYSTALLINE LATTICE; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; GENERALIZED GRADIENT APPROXIMATIONS; IMPURITY INCORPORATION; LOCAL ENERGY; NEIGHBOURHOOD;

ALUMINUM; ANTIFERROMAGNETISM; CALCULATIONS; CHEMICAL BONDS; CRYSTAL IMPURITIES; DOPING (ADDITIVES); IRON ORES; MAGNETIC MOMENTS; OPTICAL PROPERTIES;

DENSITY FUNCTIONAL THEORY;

EID: 84555202805     PISSN: 00318949     EISSN: 14024896     Source Type: Journal    
DOI: 10.1088/0031-8949/85/01/015602     Document Type: Article

References (59)

1. Pauling L and Hendricks S B 1925 J. Am. Chem. Soc. 47 781
2. Vayssieres L et al 2005 Adv. Mater. 17 2320
3. Searle C W and Dean C W 1970 Phys. Rev. B 1 4337
4. Levinson L M 1971 Phys. Rev. B 3 3965
5. Chow H and Keffer F 1974 Phys. Rev. B 10 243
6. Sandratskii L M and Kübler J 1996 Europhys. Lett. 33 447
7. Sato Y and Akimoto S 1979 J. Appl. Phys. 50 5285
8. Finger L W and Hazen R M 1980 J. Appl. Phys. 51 5362
9. Lad R J and Henrich V E 1989 Phys. Rev. B 39 13478
10. Olsen J S et al 1991 Phys. Scr. 43 327
11. Dräger G, Czolbe W and Leiro J A 1992 Phys. Rev. B 45 8283
12. Faria D L A, Silva S V and Oliveira M T 1997 J. Raman Spectrosc. 28 873
13. Dang M-Z et al 1998 Hyperfine Interact. 117 271
14. Pasternak M P et al 1999 Phys. Rev. Lett. 82 4663
15. Rozenberg G K et al 2002 Phys. Rev. B 65 064112
16. Badro J et al 2002 Phys. Rev. Lett. 89 205504
17. Bødker F et al 2000 Phys. Rev. B 61 6826
18. Catti M, Valerio G and Dovesi R 1995 Phys. Rev. B 51 7441
19. Sandratskii L M, Uhl M and Kübler J 1996 J. Phys.: Condens. Matter 8 983
20. Punkkinen M P J et al 1999 J. Phys.: Condens. Matter 11 2341
21. Rollmann G et al 2004 Phys. Rev. B 69 165107
22. Sciau P et al 2006 J. Am. Ceram. Soc. 89 1053
23. Zoppi A et al 2008 J. Raman Spectrosc. 39 40
24. Jartych E, Oleszak D and Zurawicz J K 2000 Hyperfine Interact. 128 495
25. Mulaba-Bafubiandi A F 2006 Hyperfine Interact. 168 1017
26. Tomar V and Zhou M 2006 Phys. Rev. B 73 174116
27. Bocquet S and De Grave E 1994 J. Phys.: Condens. Matter 6 6825
28. Tavares de Souza J M and Rangel M C 2004 React. Kinet. Catal. Lett. 83 93
29. Jang J S et al 2009 J. Phys. Chem. C 113 6719
30. Beermann N et al 2000 J. Electrochem. Soc. 147 2456
31. Rivera R, Gonzlez S and Stashans A 2010 Superlatt. Microstructures 47 225
32. Stashans A and Rivera R 2010 Modern Phys. Lett. B 4 1963
33. Park J H, Kim S and Bard A J 2006 Nano Lett. 6 24
34. Blanchard M et al 2010 Geochim. Cosmochim. Acta 74 3948
35. Anisimov V I et al 1996 Phys. Rev. B 54 4387
36. Cornell R M and Schwertmann U 2003 The Iron Oxides (Weinheim: Wiley)
37. Anisimov V I, Zaanen J and Andersen O K 1991 Phys. Rev. B 44 943
38. Solovyev I V, Dederichs P H and Anisimov V I 1994 Phys. Rev. B 50 16861
39. Liechtenstein A I, Anisimov V I and Zaanen J 1995 Phys. Rev. B 52 R5467
40. Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
41. Kresse G and Furthmüller J 1996 Phys. Rev. B 54 11169
42. Dudarev S L et al 1998 Phys. Rev. B 57 1505
43. Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
44. Kresse G and Joubert J 1999 Phys. Rev. B 59 1758
45. Pinto H P and Elliott S D 2006 J. Phys.: Condens. Matter 18 10427
46. Stefanovich E V et al 1990 Phys. Status Solidi b 160 529
47. Stashans A 2004 Int. J. Nanotechnol. 1 399
48. Rivera R and Stashans A 2010 Solid State Sci. 12 1409
49. Han J S et al 2001 Sensors Actuators B 75 18
50. Kleiman-Shwarsctein A et al 2010 Chem. Mater. 22 510
51. Bandyopadhyay A et al 2004 Phys. Rev B 69 174429
52. Look D C et al 2002 Appl. Phys. Lett. 81 1830
53. Lee C et al 2007 Mater. Lett. 61 2495
54. Bader R F W 1990 Atoms in Molecules - A Quantum Theory (The International Series of Monographs on Chemistry) 22 (Oxford: Oxford University Press)
55. Henkelman G, Arnaldsson A and Jónsson H 2006 Comput. Mater. Sci. 36 254
56. Shannon R D 1976 Acta Crystallogr. A 32 751
57. Gaudry E et al 2003 Phys. Rev. B 67 094108
58. Stashans A, Eras L and Chamba G 2010 Phys. Chem. Miner. 37 191
59. Shinde S S et al 2011 J. Semicond. 32 1