Ab initio study of the physical properties of γ -Al2 O3: Lattice dynamics, bulk properties, electronic structure, bonding, optical properties, and ELNES/XANES spectra

Physical Review B - Condensed Matter and Materials Physics

Volumn 78, Issue 1, 2008, Pages

  Ching, W Y ^a   Ouyang, Lizhi ^a,b   Rulis, Paul ^a   Yao, Hongzhi ^a  

^a UNIVERSITY OF MISSOURI KANSAS CITY   (United States)

^b TENNESSEE STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 47749131235     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.014106     Document Type: Article

References (102)

1. E. Dörre and H. Hübner, Alumina (Springer-Verlag, Berlin, 1984).
2. A. Bell, Science SCIEAS 0036-8075 10.1126/science.1083671 299, 1688 (2003).
3. Science of Alumina, topical issue of J. Am. Ceram. Soc. JACTAW 0002-7820 77 (2), (1994).
4. Alumina, topical issue of J. Am. Ceram. Soc. JACTAW 0002-7820 86 (4), (2003).
5. K. Wefers and C. Misra, Oxides and Hydroxides of Aluminium, (Alcoa Laboratory, Pittsburgh, 1987), Technical Paper No. 19.
6. R.-S. Zhou and R. L. Snyder, Acta Crystallogr., Sect. B: Struct. Sci. ASBSDK 0108-7681 10.1107/S0108768191002719 47, 617 (1991).
7. F. Robinson and M. Gillet, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(82)90400-X 98, 179 (1982).
8. Z. Xu, F.-S. Xiao, S. K. Purnell, O. Alexeev, S. Kawi, S. E. Deutsch, and B. C. Gates, Nature (London) NATUAS 0028-0836 10.1038/372346a0 372, 346 (1994).
9. V. S. Y. Lin, J. Am. Ceram. Soc. 124, 9040 (2002). 0002-7820
10. M. Trueba and S. P. Trasatti, Eur. J. Inorg. Chem. EJICFO 1434-1948 2005, 3393.
11. T. Taniike, M. Tada, Y. Morikawa, T. Sasaki, and Y. Iwasawa, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp057341p 110, 4929 (2006).
12. P. Euzen, P. Raybaud, X. Krokidis, H. Toulhoat, J.-L. Le Loarer, J.-P. Jolivet, and C. Froidefond, in Handbook of Porous Materials, edited by, F. Schüth,,, K. Sing,, and, C. Weitkamp, (Wiley, Weinheim, 2002), Vol. 3. Chap., pp. 1591-1677.
13. M. Kefi, P. Jonnard, F. Vergand, C. Bonnelle, and E. Gillet, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/5/45/016 5, 8629 (1993).
14. J. Y. Ying, J. B. Benziger, and H. Gleiter, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.48.1830 48, 1830 (1993).
15. I. Levin, W. D. Kaplan, D. G. Bradon, H. Mullenjans, and M. Ruhle, Mater. Sci. Forum MSFOEP 0255-5476 207-209, 749 (1996).
16. A. Larson, J. Zackrisson, M. Halvarsson, and S. Ruppi, Inst. Phys. Conf. Ser. IPCSEP 0951-3248 165, Symposium 6, 235 (2000).
17. K. Kimoto, Y. Matsui, T. Nabatame, T. Yasuda, T. Mizoguichi, I. Tanaka, and A. Toriumi, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1629397 83, 4306 (2003).
18. S. Wang, A. Y. Borisevich, S. N. Rashkeev, M. V. Glazoff, K. Sohlberg, S. J. Pennycook, and S. T. Pantelides, Nat. Mater. NMAACR 1476-1122 10.1038/nmat1077 3, 143 (2004).
19. B. Ealet, M. H. Elyakhloufi, E. Gillet, and M. Ricci, Thin Solid Films THSFAP 0040-6090 10.1016/0040-6090(94)90171-6 250, 92 (1994).
20. C. Pecharroman, I. Sobrados, J. E. Iglesias, T. Gonzales-Carreno, and J. Sanz, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp983316q 103, 6160 (1999).
21. C. S. John, N. C. M. Alma, and G. R. Hays, Appl. Catal. APCADI 0166-9834 10.1016/0166-9834(83)80106-7 6, 341 (1983).
22. Shang-Di Mo, Yong-Nian Xu, and W. Y. Ching, J. Am. Ceram. Soc. 80, 1193 (1997). 0002-7820
23. M.-H. Lee, C.-F. Cheng, V. Heine, and J. Klinowski, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/S0009-2614(96)01492-3 265, 673 (1997).
24. F. H. Streitz and J. W. Mintmire, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.60.773 60, 773 (1999).
25. C. Wolverton and K. C. Hass, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.024102 63, 024102 (2000).
26. G. Gutierrez, A. Taga, and B. Johansson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.012101 65, 012101 (2001).
27. C. M. Fang, R. Metselaar, H. T. Hintzen, and G. de With, J. Am. Ceram. Soc. 84, 2633 (2001). 0002-7820
28. G. Paglia, C. E. Buckley, A. L. Rohl, B. A. Hunter, R. D. Hart, J. V. Hanna, and L. T. Byrne, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.68.144110 68, 144110 (2003).
29. R. Ahuja, J. M. Osorio-Guillenl, J. S. de Almeidal, B. Holml, W. Y. Ching, and B. Johansson, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/16/16/013 16, 2891 (2004).
30. E. Menendez-Proupin and G. Gutierrez, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.72.035116 72, 035116 (2005).
31. H. P. Pinto, R. M. Nieminen, and S. D. Elliot, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.125402 70, 125402 (2004).
32. G. Paglia, A. L. Rohl, C. E. Buckley, and J. D. Gale, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.71.224115 71, 224115 (2005).
33. C.-K. Lee, E. Cho, H.-S. Lee, K. S. Seol, and S. Han, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.245110 76, 245110 (2007).
34. X. Krokidis, P. Raybaud, A.-E. Gobichon, B. Rebours, P. Euzen, and H. Toulhoat, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp0038310 105, 5121 (2001).
35. M. Digne, P. Sautet, P. Raybaud, P. Euzen, and H. Toulhoat, J. Catal. JCTLA5 0021-9517 10.1016/j.jcat.2004.04.020 226, 54 (2004).
36. M. Sun, A. E. Nelson, and J. Adjaye, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp056465z 110, 2310 (2006).
37. I. Levin and D. Brandon, J. Am. Ceram. Soc. 81, 1995 (1998). 0002-7820
38. M. Digne, P. Raybaud, P. Sautet, B. Rebours, and H. Toulhoat, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp061466s 110, 20719 (2006).
39. G. Paglia, C. E. Buckley, and A. L. Rohl, J. Phys. Chem. B JPCBFK 1089-5647 10.1021/jp061648m 110, 20721 (2006).
40. Shang-Di Mo and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.57.15219 57, 15219 (1998).
41. G. Gutierrez and B. Johansson, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.104202 65, 104202 (2002).
42. G. Kresse and J. Hafner, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.47.558 47, 558 (1993)
43. G. Kresse and J. Hafner, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/6/40/015 6, 8245 (1994).
44. G. Kresse and J. Furthmuller, Comput. Mater. Sci. CMMSEM 0927-0256 10.1016/0927-0256(96)00008-0 6, 15 (1996).
45. W. Y. Ching, J. Am. Ceram. Soc. 87, 1996 (2004). 0002-7820
46. W. Y. Ching, and P. Rulis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.035125 77, 035125 (2008).
47. Z. Lodziana and K. Parlinski, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.174106 67, 174106 (2003).
48. W. Y. Ching, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916. 1990.tb06430.x 73, 3135 (1990).
49. S. Baroni, S. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.73.515 73, 515 (2001).
50. D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
51. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.1926272 122, 234102 (2005).
52. J. Xu, E. Huang, J. Lin, and L. Y. Xu, Am. Mineral. 80, 1157 (1995). 0021-9606
53. Ru Ju Wang, Wei Hua Wang, Feng Ying Li, Li Min Wang, Yong Zhang, Ping Wen, and Ji Fang Wang, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/15/3/324 15, 603 (2003).
54. Jaroslav Fabian and Philip B. Allen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.79.1885 79, 1885 (1997).
55. M. B. Kruger, Q. Williams, and R. Jeanloz, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.457460 91, 5910 (1989).
56. J. B. Wachtman, Jr., T. G. Scuderi, and G. W. Cleek, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1151-2916.1962.tb11159.x 45, 319 (1962)
57. CRC Handbook of Chemistry and Physics, 87th ed., edited by, David R. Lide, (Taylor & Francis, LLC, 2006)
58. P. Richet, J. Xu, and H. K. Mao, Phys. Chem. Miner. PCMIDU 0342-1791 16, 207 (1988)
59. D. Gerlich, J. Phys. Chem. Solids JPCSAW 0022-3697 10.1016/0022-3697(70) 90328-8 31, 1188 (1970).
60. Hongzhi Yao, L. Ouyang, and W. Y. Ching, J. Am. Ceram. Soc. JACTAW 0002-7820 10.1111/j.1551-2916.2007.01931.x 90, 3194 (2007).
61. Statics of Deformable Solids, edited by, R. L. Bisplinghoff,,, J. W. Mar,, and, T. H. H. Pain, (Dover, New York, 2002).
62. W. Voigt, Lehrbuch der Kristallphysik (Teubner, Leipzig, 1928), pp. 716-761.
63. A. Reuss, Z. Angew. Math. Mech. ZAMMAX 0044-2267 10.1002/zamm.19290090104 9, 49 (1929).
64. R. Hill, Proc. Phys. Soc., London, Sect. A PPSAAM 0370-1298 10.1088/0370-1298/65/5/307 65, 349 (1952).
65. Robert E. Newnham, Properties of Materials, Anisotropy, Symmetry, Structure (Oxford University Press, Oxford, 2005).
66. W. Y. Ching, S.-D. Mo, I. Tanaka, and M. Yoshiya, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.63.064102 63, 064102 (2001).
67. W. Y. Ching, S.-D. Mo, L. Ouyang, P. Rulis, I. Tanaka, and M. Yoshiya, J. Am. Ceram. Soc. 85, 75 (2002). 0002-7820
68. Lizhi Ouyang, Yong-Nian Xu, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.113110 65, 113110 (2002).
69. Lzhi Ouyang and W. Y. Ching, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1491004 81, 229 (2002).
70. W. Y. Ching, Yong-Nian Xu, and L. Ouyang, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.66.235106 66, 235106 (2002).
71. W. Wong-Ng, W. Y. Ching, Y.-N. Xu, J. A. Kaduk, I. Shirotani, and L. Swartzendruber, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.144523 67, 144523 (2003).
72. W. Y. Ching, L. Ouyang, and Yong-Nian Xu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.67.245108 67, 245108 (2003).
73. Yong-Nian Xu, W. Y. Ching, and Y. Chiang, J. Appl. Phys. JAPIAU 0021-8979 10.1063/1.1667422 95, 6583 (2004).
74. W. Y. Ching, L. Ouyang, Hongzhi Yao, and Y.-N. Xu, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.085105 70, 085105 (2004).
75. P. Rulis, L. Ouyang, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.155104 70, 155104 (2004).
76. W. Y. Ching, P. Rulis, Yong-Nian Xu, and L. Ouyang, Mater. Sci. Eng., A MSAPE3 0921-5093 10.1016/j.msea.2006.01.007 422, 147 (2006).
77. P. Rulis, Hongzhi Yao, L. Ouyang, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.245410 76, 245410 (2007).
78. W. Y. Ching, G.-L. Zhao, and Yi He, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.42.10878 42, 10878 (1990).
79. M.-Z. Huang and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.54.5299 54, 5299 (1996).
80. Ming-Zhu Huang, Lizhi Ouyang, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.59.3540 59, 3540 (1999).
81. R. S. Mullikan, J. Am. Chem. Soc. 23, 1833 (1955) 0002-7863
82. R. S. Mullikan, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja01612a038 23, 1841 (1955).
83. W. Y. Ching (unpublished).
84. Y.-N. Xu and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.43.4461 43, 4461 (1991).
85. Shang-Di Mo and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.62.7901 62, 7901 (2000).
86. I. Tanaka, T. Mizoguchi, T. Sekine, H. He, K. Kimoto, S.-D. Mo, and W. Y. Ching, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1360232 78, 2134 (2001).
87. Shang-Di Mo, and W. Y. Ching, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.1378311 78, 3809 (2001).
88. W. Y. Ching, Shang-Di Mo, and Yu Chen, J. Am. Ceram. Soc. 85, 11 (2002). 0002-7820
89. Y.-N. Xu, Yu Chen, Shang-Di Mo, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.65.235105 65, 235105 (2002).
90. Y. Chen, S. D. Mo, M. Kohyama, H. Kohno, S. Takeda, and W. Y. Ching, Mater. Trans. MTARCE 1345-9678 10.2320/matertrans.43.1430 43, 1430 (2002).
91. I. Tanaka, T. Mizoguchi, M. Matsui, S. Yoshioka, F. Oba, H. Adachi, T. Okajima, M. Umesaki, W. Y. Ching, Y. Inoue, M. Mizuno, and Y. Shirai, Nat. Mater. NMAACR 1476-1122 10.1038/nmat939 2, 541 (2003).
92. P. Rulis, W. Y. Ching, and M. Kohyama, Acta Mater. ACMAFD 1359-6454 10.1016/j.actamat.2004.03.003 52, 3009 (2004).
93. T. Mizoguchi, I. Tanaka, S. Yoshioka, M. Kunisu, T. Yamamoto, and W. Y. Ching, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.70.045103 70, 045103 (2004).
94. W. Y. Ching, L. Ouyang, P. Rulis, and I. Tanaka, Phys. Status Solidi B PSSBBD 0370-1972 10.1002/pssb.200541029 242, R94 (2005).
95. T. Mizoguchi, Y. Sato, J. P. Buban, K. Matsunaga, T. Yamamoto, and Y. Ikuhara, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.2146051 87, 241920 (2005).
96. W. Y. Ching and Paul Rulis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.73.045202 73, 045202 (2006).
97. T. Mizoguchi, T. Sasaki, S. Tanaka, K. Matsunaga, T. Yamamoto, M. Kohyama, and Y. Ikuhara, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.74. 235408 74, 235408 (2006).
98. T. Mizoguchi, A. Seko, M. Yoshiya, H. Yoshida, W. Y. Ching, and I. Tanaka, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.76.195125 76, 195125 (2007).
99. S. Aryal, P. Rulis, and W. Y. Ching, Am. Mineral. AMMIAY 0003-004X 10.2138/am.2008.2664 93, 114 (2008).
100. W. Y. Ching and P. Rulis, Phys. Rev. B PRBMDO 0163-1829 10.1103/PhysRevB.77.125116 77, 125116 (2008).
101. R. F. Egerton, Electron-Energy Loss Spectroscopy in the Electron Microscope (Plenum, New York, 1996), Chap..
102. W. Y. Ching (unpublished).