Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-κ candidates: The contribution of density-functional theory

Journal of Physics Condensed Matter

Volumn 17, Issue 7, 2005, Pages

  Rignanese, G M ^a  

^a UNIVERSITÉ CATHOLIQUE DE LOUVAIN   (Belgium)

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; CHEMICAL BONDS; CRYSTALLINE MATERIALS; ELECTRIC INSULATORS; MAGNETORESISTANCE; OXIDES; PERMITTIVITY; PROBABILITY DENSITY FUNCTION; SEMICONDUCTOR MATERIALS; SILICATES; SILICON; TRANSITION METAL COMPOUNDS; ZIRCONIUM;

CRYSTALLINE PHASES; DENSITY-FUNCTIONAL THEORY; SESQUIOXIDES; TRANSITION METAL OXIDES (TMO);

DIELECTRIC PROPERTIES OF SOLIDS;

EID: 14544268556     PISSN: 09538984     EISSN: None     Source Type: Journal    
DOI: 10.1088/0953-8984/17/7/R03     Document Type: Review

References (86)

1. http://public.itrs.net
2. Wilk G D, Wallace R M and Anthony J M 2001 J. Appl. Phys. 89 5243-75
3. Rignanese G-M, Gonze X and Pasquarello A 2001 Phys. Rev. B 63 104305
4. Rignanese G-M, Detraux F, Gonze X and Pasquarello A 2001 Phys. Rev. B 64 134301
5. Zhao X and Vanderbilt D 2002 Phys. Rev. B 65 075105
6. Zhao X and Vanderbilt D 2002 Phys. Rev. B 65 233106
7. Fiorentini V and Gulleri G 2002 Phys. Rev. Lett. 89 266101
8. Rignanese G-M, Detraux F, Gonze X, Bongiorno A and Pasquarello A 2002 Phys. Rev. Lett. 89 117601
9. Rignanese G-M, Gonze X, Jun G, Cho K and Pasquarello A 2004 Phys. Rev. B 69 184301
10. Rignanese G-M, Rocquefelte X, Gonze X and Pasquarello A 2005 Int. J. Quantum Chem. 101 793-801
11. Delugas P and Fiorentini V 2005 Microelectron. Reliab. at press
12. Bonera E, Scarel G, Fanciulli M, Delugas P and Fiorentini V 2005 Phys. Rev. Lett. 94 027602
13. Marsella L and Fiorentini V 2004 Phys. Rev. B 69 172103
14. Parlinski K, Li Z Q and Kawazoe Y 1997 Phys. Rev. Lett. 78 4063-6
15. Detraux F, Ghosez P and Gonze X 1998 Phys. Rev. Lett. 81 3297
16. Lee C, Ghosez P and Gonze X 1994 Phys. Rev. B 50 13379-87
17. Lee C Y and Gonze X 1994 Phys. Rev. B 49 14730-1
18. Králik B, Chang E K and Louie S G 1998 Phys. Rev. B 57 7027-36
19. Finnis M W, Paxton A T, Methfessel M and van Schilfgaarde M 1998 Phys. Rev. Lett. 81 5149-52
20. Jomard G, Petit T, Pasturel A, Magaud L, Kresse G and Hafner J 1999 Phys. Rev. B 59 4044-52
21. Lowther J E, Dewhurst J K, Leger J M and Haines J 1999 Phys. Rev. B 60 14485-8
22. Asahi R, Taga Y, Mannstadt W and Freeman A J 2000 Phys. Rev. B 61 7459-65
23. Mikami M, Nakamura S, Kitao O, Arakawa H and Gonze X 2000 Japan. J. Appl. Phys. 2 39 L847-50
24. Demkov A A 2001 Phys. Status Solidi b 226 57-67
25. Muscat J, Swamy V and Harrison N M 2002 Phys. Rev. B 65 224112
26. Mikami M, Nakamura S, Kitao O and Arakawa H 2002 Phys. Rev. B 66 155213
27. Xu Y N, Gu Z Q and Ching W Y 1997 Phys. Rev. B 56 14993-5000
28. Ching W Y, Ouyang L Z and Xu Y N 2003 Phys. Rev. B 67 245108
29. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
30. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
31. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
32. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
33. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
34. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
35. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
36. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
37. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
38. Vanderbilt D 1997 Curr. Opin. Solid State Mater. Sci. 2 701-5 Ghosez P, Gonze X and Michenaud J-P 1997 Ferroelectrics 194 39-54 George A M, Iniguez J and Bellaiche L 2001 Nature 413 54-7 Sai N, Rabe K M and Vanderbilt D 2002 Phys. Rev. B 66 104108 Veithen M and Ghosez P 2002 Phys. Rev. B 65 214302 Hill N A 2002 Annu. Rev. Mater. Res. 32 1-37 Cockayne E 2003 J. Eur. Ceram. Soc. 23 2375-9 Bungaro C and Rabe K M 2004 Phys. Rev. B 69 184101 Vanderbilt D 2004 Ferroelectrics 301 9-14 Dieguez O, Tinte S, Antons A, Bungaro C, Neaton J B, Rabe K M and Vanderbilt D 2004 Phys. Rev. B 69 212101
39. Baroni S, de Gironcoli S, Corso A D and Giannozzi P 2001 Rev. Mod. Phys. 73 515-62
40. http://www.pwscf.org
41. http://www.abinit.org
42. Gonze X and Lee C 1997 Phys. Rev. B 55 10355-68
43. Gonze X, Beuken J-M, Caracas R, Detraux F, Fuchs M, Rignanese G-M, Sindic L, Verstraete M, Zerah G, Jollet F, Torrent M, Roy A, Mikami M, Ghosez P, Raty J-Y and Allan D C 2002 Comput. Mater. Sci. 25 478-92
44. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993-2006
45. Teter M 1993 Phys. Rev. B 48 5031-41
46. Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188-92
47. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864-71
48. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133-8
49. Duran P and Pascual C 1984 J. Mater. Sci. 19 1178-84
50. Teufer G 1962 Acta Crystallogr. 15 1187
51. Ruh R, Garrett H J, Domagala R F and Tallen N M 1968 J. Am. Ceram. Soc. 51 23-7
52. Aldebert P and Traverse J P 1985 J. Am. Ceram. Soc. 68 34-40
53. Wang J, Li H P and Stevens R 1992 J. Mater. Sci. 27 5397-430
54. Adam J and Rogers M D 1959 Acta Crystallogr. 12 951
55. Abrahams S C and Bernstein J L 1971 J. Chem. Phys. 55 3206-11
56. Speer J A and Cooper B J 1982 Am. Mineral. 67 804-8
57. Mursic Z, Vogt T, Boysen H and Frey F 1992 J. Appl. Crystallogr. 25 519-23
58. Slater J C 1964 J. Chem. Phys. 39 3199-204
59. Lide D R 1995 CRC Handbook for Chemistry and Physics 76th edn (Boca Raton, FL: CRC Press)
60. Little E J and Jones M M 1960 J Chem. Educ. 37 231-3
61. Pecharromán C and Iglesias J E 1994 Phys. Rev. B 49 7137-47
62. Kukli K, Ihanus J, Ritala M and Leskela M 1996 Appl. Phys. Lett. 68 3737-9
63. Gusev E P, Cartier E, Buchanan D A, Gribelyuk M, Copel M, Okorn-Schmidt H and D'Emic C 2001 Micorelectron, Eng. 59 341-9
64. Liu D W, Perry C H and Ingel R P 1988 J. Appl. Phys. 64 1413-7
65. Wood D L and Nassau K 1982 Appl. Opt. 21 2978-81
66. Pecharromán C, Ocaña M and Serna C J 1996 J. Appl. Phys. 80 3479-83
67. French R H, Glass S J, Ohuchi F S, Xu Y N and Ching W Y 1994 Phys. Rev. B 49 5133-42
68. Lanagan M T, Yamamoto J K, Bhalla A and Sankar S G 1989 Mater. Lett. 7 437-40
69. Dwivedi A and Cormack A N 1990 Phil. Mag. 61 1-22
70. Buchanan R C (ed) 1986 Ceramic Materials for Electronic (New York: Dekker)
71. Feinberg A and Perry C H 1981 J. Phys. Chem. Solids 42 513-8
72. Traylor J G, Smith H G, Nicklow R M and Wilkinson M K 1971 Phys. Rev. B 3 3457-72
73. Parker R A 1961 Phys. Rev. 124 1719-22
74. Samara G A and Peercy P S 1973 Phys. Rev. B 7 1131-48
75. Gervais F, Piriou B and Cabannes F 1973 J. Phys. Chem. Solids 34 1785-96
76. Pecharromán C, Ocaña M, Tartaj P and Serna C J 1994 Mater. Res. Bull. 29 417-26
77. Wyckoff R 1963 Crystal Structures vol 2 (New York: Wiley)
78. Wilk G D and Wallace R M 2000 Appl. Phys. Lett. 76 112-4
79. Wilk G D, Wallace R M and Anthony J M 2000 J. Appl. Phys. 87 484-92
80. Lucovsky G and Rayner G B J 2000 Appl. Phys. Lett. 77 2912-4
81. Kurtz H A and Devine R A B 2001 Appl. Phys. Lett. 79 2342-4
82. Qi W J, Nieh R, Dharmarajan E, Lee B H, Jeon Y, Kang L, Onishi K and Lee J C 2000 Appl. Phys. Lett. 77 1704-6
83. van Dover R B, Manchanda L, Green M L, Wilk G, Garfunkel E and Busch B 2001 unpublished
84. Nogami M 1985 J. Non-Cryst. Solids 69 415-23
85. Misra V 2001 unpublished
86. Varshneya A K 1994 Fundamental of Inorganic Glasses (San Diego, CA: Academic)