The metal-insulator transitions of VO2: A band theoretical approach

Annalen der Physik (Leipzig)

Volumn 11, Issue 9, 2002, Pages 650-704

  Eyert, V ^a  

^a UNIVERSITY OF AUGSBURG   (Germany)

Author keywords

Electronic structure; Metal insulator transition; Transition metal oxides

Indexed keywords

ANTIFERROMAGNETISM; BAND STRUCTURE; DIMERIZATION; ELECTRONIC STRUCTURE; ENERGY GAP; METAL INSULATOR TRANSITION; PHASE DIAGRAMS; PROBABILITY DENSITY FUNCTION;

ANTIFERROMAGNETIC INSTABILITY; DENSITY FUNCTIONAL CALCULATIONS; OPTICAL BAND GAP; PEIERLS LIKE INSTABILITY; TRANSITION METAL OXIDE; VANADIUM DIOXIDE;

VANADIUM COMPOUNDS;

EID: 0036906760     PISSN: 00033804     EISSN: None     Source Type: Journal    
DOI: 10.1002/1521-3889(200210)11:9<650::AID-ANDP650>3.0.CO;2-K     Document Type: Article

References (94)

1. F. J. Morin, Phys. Rev. Lett. 3 (1959) 34.
2. W. Brückner, H. Oppermann, W. Reichelt, J. I. Terukow, F. A. Tschudnowski, and E. Wolf, Vanadiumoxide, Akademie-Verlag, Berlin 1983.
3. J. B. Goodenough, Phys. Rev. 117 (1960) 1442.
4. D. Adler and H. Brooks, Phys. Rev. 155 (1967) 826.
5. D. Adler, J. Feinleib, H. Brooks, and W. Paul, Phys. Rev. 155 (1967) 851.
6. J. B. Goodenough, J. Solid State Chem. 3 (1971) 490.
7. J. B. Goodenough, Metallic Oxides, in: Progress in Solid State Chemistry, edited by H. Reiss, Pergamon Press, Oxford 1971, pp. 145-399.
8. R. M. Wentzcovitch, W. W. Schulz, and P. B. Allen, Phys. Rev. Lett. 72 (1994) 3389.
9. R. M. Wentzcovitch, W. W. Schulz, and P. B. Allen, Phys. Rev. Lett. 73 (1994) 3043.
10. N. F. Mott, Phil. Mag. 6 (1961) 287.
11. A. Zylbersztejn and N. F. Mott, Phys. Rev. B 11 (1975) 4383.
12. D. Paquet and P. Leroux-Hugon, Phys. Rev. B 22 (1980) 5284.
13. T. M. Rice, H. Launois, and J. P. Pouget, Phys. Rev. Lett. 73 (1994) 3042.
14. D. B. Rogers, R. D. Shannon, A. W. Sleight, and J. L. Gillson, Inorg. Chem. 8 (1969) 841.
15. L. F. Mattheiss, Phys. Rev. B 13 (1976) 2433.
16. V. Eyert, Electronic structure calculations for crystalline materials, in: Density Functional Methods: Applications in Chemistry and Materials Science, edited by M. Springborg, Wiley, Chichester 1997, pp. 233-304.
17. A. A. Bolzan, C. Fong, B. J. Kennedy, and C. J. Howard, Acta Cryst. B 53 (1997) 373.
18. G. Andersson, Acta Chim. Scand. 10 (1956) 623.
19. J. M. Longo and P. Kierkegaard, Acta Chim. Scand. 24 (1970) 420.
20. M. Marezio, D. B. McWhan, J. P. Remeika, and P. D. Dernier, Phys. Rev. B 5 (1972) 2541.
21. R. Pynn, J. D. Axe, and R. Thomas, Phys. Rev. B 13 (1976) 2965.
22. V. Eyert, Habilitation thesis, Universität Augsburg, 1998.
23. V. Eyert, R. Horny, K.-H. Höck, and S. Horn, J. Phys.: Cond. Matt. 12 (2000) 4923.
24. V. Eyert, Europhys. Lett. 58 (2002) 851.
25. K. Held, G. Keller, V. Eyert, D. Vollhardt, and V.I. Anisimov, Phys. Rev. Lett. 86 (2001) 5345.
26. K. Held, I. A. Nekrasov, G. Keller, V. Eyert, N. Blümer, A. K. McMahan, R. T. Scalettar, T. Pruschke, V. I. Anisimov, and D. Vollhardt, The LDA+DMFT Approach to Materials with Strong Electronic Correlations, in: Quantum Simulations of Complex Many-Body Systems: From Theory to Algorithms, edited by J. Grotendorst, D. Marx, and A. Muramatsu, NIC Series Volume 10, Forschungszentrum Jülich, 2002, p. 175-209.
27. D. B. McWhan, M. Marezio, J. P. Remeika, and P.D. Dernier, Phys. Rev. B 10 (1974) 490.
28. J. Y. Prieur, P. Seznec, S. Ziolkiewicz, J. Phys. Lett. 38 (1977) L25.
29. K. V. K. Rao, S. V. N. Naidu, and L. Iyengar, J. Phys. Soc. Jap. 23 (1967) 1380.
30. D. Kucharczyk and T. Niklewski, J. Appl. Cryst. 12 (1979) 370.
31. J.P. Pouget and H. Launois, J. Phys. (France) C4-37 (1976) 49.
32. S. Minomura and H. Nagasaki, J. Phys. Soc. Jap. 19 (1964) 131.
33. T. Kawakubo and T. Nakagawa, J. Phys. Soc. Jap. 19 (1964) 517.
34. D. Maurer, A. Leue, R. Heichele, and V. Müller, Phys. Rev. B 60 (1999) 13249.
35. H. Terauchi and J. B. Cohen, Phys. Rev. B 17 (1978) 2494.
36. J. R. Brews, Phys. Rev. B 1 (1970) 2557.
37. F. Gervais and W. Kress, Phys. Rev. B 31 (1985) 4809.
38. E. I. Terukov, W. Reichelt, M. Wolf, H. Hemschik, and H. Oppermann, phys. stat. sol. (a) 48 (1978) 377.
39. H. W. Verleur, A. S. Barker, Jr., and C. N. Berglund, Phys. Rev. 172 (1968) 788.
40. R. J. Powell, C. N. Berglund, and W. E. Spicer, Phys. Rev. 178 (1969) 1410.
41. S. Shin, S. Suga, M. Taniguchi, M. Fujisawa, H. Kanzaki, A. Fujimori, H. Daimon, Y. Ueda, K. Kosuge, and S. Kachi, Phys. Rev. B 41 (1990) 4993.
42. V. M. Bermudez, R. T. Williams, J. P. Long, R. K. Reed, and P. H. Klein, Phys. Rev. B 45 (1992) 9266.
43. E. Goering, PhD thesis, Universität Augsburg, 1996.
44. E. Goering, M. Schramme, O. Müller, H. Paulin, M. Klemm, M. L. denBoer, and S. Horn, Physica B 230-232 (1997) 996.
45. E. Goering, M. Schramme, O. Müller, R. Barth, H. Paulin, M. Klemm, M. L. denBoer, and S. Horn, Phys. Rev. B 55 (1997) 4225.
46. C. Blaauw, F. Leenhouts, F. van der Woude, and G. A. Sawatzky, J. Phys. C 8 (1975) 459.
47. M. Abbate, F. M. F. de Groot, J. C. Fuggle, Y. J. Ma, C. T. Chen, F. Sette, A. Fujimori, Y. Ueda, and K. Kosuge, Phys. Rev. B 43 (1991) 7263.
48. O. Müller, E. Goering, J. P. Urbach, T. Weber, H. Paulin, M. Klemm, M. L. denBoer, and S. Horn, J. Phys. IV France 7, Colloque C2 (1997) 533.
49. P. F. Bongers, Solid State Commun. 3 (1965) 275.
50. K. Kosuge, J. Phys. Soc. Jap. 22 (1967) 551.
51. C. N. Berglund and H. J. Guggenheim, Phys. Rev. 185 (1969) 1022.
52. P. J. Brown, and K. R. A. Ziebeck, J. Phys. C 11 (1978) 2791.
53. T. Kawakubo, J. Phys. Soc. Jap. 20 (1965) 516.
54. C. J. Hearn, J. Phys. C 5 (1972) 1317.
55. E. Caruthers, L. Kleinman, and H. I. Zhang, Phys. Rev. B 7 (1973) 3753.
56. M. Gupta, A. J. Freeman, and D. E. Ellis, Phys. Rev. B 16 (1977) 3338.
57. A. V. Nikolaev, Y. N. Kostrubov, and B. V. Andreev, Sov. Phys. Solid State 34 (1992) 1514.
58. P. B. Allen, R. M. Wentzcovitch, W. W. Schulz, and P. C. Canfield, Phys. Rev. B 48 (1993) 4359.
59. E. Z. Kurmaev, V. M. Cherkashenko, Y. M. Yarmoshenko, S. Bartkowski, A. V. Postnikov, M. Neumann, L.-C. Duda, J. H. Guo, J. Nordgren, V. A. Perelyaev, and W. Reichelt, J. Phys.: Cond. Matt. 10 (1998) 4081.
60. E. Caruthers and L. Kleinman, Phys. Rev. B 7 (1973) 3760.
61. W.-D. Yang, PhD thesis, Universität Augsburg, 1999.
62. A. Continenza, S. Massidda, and M. Posternak, Phys. Rev. B 60 (1999) 15699.
63. W. H. Rosevear and W. Paul, Phys. Rev. B 7 (1973) 2109.
64. J. P. Pouget, H. Launois, T. M. Rice, P. Dernier, A. Gossard, G. Villeneuve, and P. Hagenmuller, Phys. Rev. B 10 (1974) 1801.
65. M. Ghedira, J. Chenavas, and M. Marezio, J. Phys. C 10 (1977) L309.
66. M. Ghedira, H. Vincent, M. Marezio, and J. C. Launay, J. Solid State Chem. 22 (1977) 423.
67. J. P. D'Haenens, D. Kaplan, and J. Tuchendler, Solid State Commun. 15 (1974) 635.
68. J. P. D'Haenens, D. Kaplan, and P. Merenda, J. Phys. C 8 (1975) 2267.
69. J. C. Bonner, M. E. Fischer, Phys. Rev. 135 (1964) A640.
70. J. P. Pouget, H. Launois, J. P. D'Haenens, P. Merenda, and T. M. Rice, Phys. Rev. Lett. 35 (1975) 873.
71. S. Westman, Acta Chim. Scand. 15 (1961) 217.
72. P. I. Sorantin and K. Schwarz, Inorg. Chem. 31 (1992) 567.
73. P. Hohenberg and W. Kohn, Phys. Rev. 136 (1964) B864.
74. W. Kohn and L. J. Sham, Phys. Rev. 140 (1965) A1133.
75. S. Matar, G. Demazeau, J. Sticht, V. Eyert, and J. Kübler, J. Phys. I France 2 (1992) 315
76. S. Matar, G. Demazeau, J. Sticht, V. Eyert, and J. Kübler, J. Phys. I France 4 (1994) 1259.
77. S. Matar, V. Eyert, J. Sticht, J. Kübler, and G. Demazeau, J. Phys. I France 4 (1994) 1199.
78. A. R. Williams, J. Kübler, and C. D. Gelatt, Jr., Phys. Rev. B 19 (1979) 6094.
79. V. Eyert, PhD thesis, Technische Hochschule Darmstadt, 1991.
80. J. Kübler and V. Eyert, Electronic structure calculations, in: Electronic and Magnetic Properties of Metals and Ceramics, edited by K. H. J. Buschow, VCH Verlagsgesellschaft, Weinheim 1992, pp. 1-145.
81. J. Kübler and V. Eyert, Volume 3A of the series: Materials Science and Technology, edited by R. W. Cahn, P. Haasen, and E. J. Kramer, VCH Verlagsgesellschaft, Weinheim 1991-1996.
82. V. Eyert, Basic notions and applications of the augmented spherical wave method, Int. J. Quantum Chem. 77 (2000) 1007, special issue: Electronic Structure of Materials, edited by M. Defranceschi.
83. O. K. Andersen, Phys. Rev. B 12 (1975) 3060.
84. V. Eyert and K.-H. Höck, Phys. Rev. B 57 (1998) 12727.
85. V. Eyert, J. Comp. Phys. 124 (1996) 271.
86. R. Hoffmann, Solids and Surfaces: A Chemist's View of Bonding in Extended Structures, VCH, New York 1988.
87. V. Eyert and S. F. Matar, unpublished results.
88. V. Eyert, B. Siberchicot, and M. Verdaguer, Phys. Rev. B 56 (1997) 8959.
89. R. Dronskowski and P. E. Blöchl, J. Phys. Chem. 97 (1993) 8617.
90. N. Börnsen, B. Meyer, O. Grotheer, and M. Fähnle, J. Phys.: Cond. Matt. 11 (1999) L287.
91. N. Börnsen, G. Bester, B. Meyer, and M. Fähnle, J. Alloys Comp. 308 (2000) 1.
92. O. Müller, PhD thesis, Universität Augsburg, 1996.
93. J. J. Yeh and I. Lindau, At. Data Nucl. Data Tables 32 (1985) 1.
94. F. M. F. de Groot, M. Grioni, J. C. Fuggle, J. Ghijsen, G. A. Sawatzky, and H. Petersen, Phys. Rev. B 40 (1989) 5715.