First-Principles Study of CuGaO2 Polymorphs: Delafossite α-CuGaO2 and Wurtzite β-CuGaO2

Inorganic Chemistry

Volumn 55, Issue 15, 2016, Pages 7610-7616

  Suzuki, Issei ^a   Nagatani, Hiraku ^a   Kita, Masao ^b   Iguchi, Yuki ^c   Sato, Chiyuki ^c   Yanagi, Hiroshi ^c   Ohashi, Naoki ^d   Omata, Takahisa ^e  

^a OSAKA UNIVERSITY   (Japan)

^b TOYAMA NATIONAL COLLEGE OF TECHNOLOGY   (Japan)

^c UNIVERSITY OF YAMANASHI   (Japan)

^d NATIONAL INSTITUTE FOR MATERIALS SCIENCE   (Japan)

^e TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 84980001034     PISSN: 00201669     EISSN: 1520510X     Source Type: Journal    
DOI: 10.1021/acs.inorgchem.6b01012     Document Type: Article

References (34)

1. Yanagi, H.; Kawazoe, H.; Kudo, A.; Yasukawa, M.; Hosono, H. J. Electroceram. 2000, 4, 407 10.1023/A:1009959920435
2. Yanagi, H.; Hase, T.; Ibuki, S.; Ueda, K.; Hosono, H. Appl. Phys. Lett. 2001, 78, 1583 10.1063/1.1355673
3. Maruyama, Y.; Irie, H.; Hashimoto, K. J. Phys. Chem. B 2006, 110, 23274 10.1021/jp063406s
4. Kawazoe, H.; Yasukawa, M.; Hyodo, H.; Kurita, M.; Yanagi, H.; Hosono, H. Nature 1997, 389, 939 10.1038/40087
5. Marezio, M. Acta Crystallogr. 1965, 18, 481 10.1107/S0365110X65001068
6. Nagatani, H.; Suzuki, I.; Kita, M.; Tanaka, M.; Katsuya, Y.; Sakata, O.; Omata, T. J. Solid State Chem. 2015, 222, 66 10.1016/j.jssc.2014.11.012
7. Li, J.; Sleight, A. W. J. Solid State Chem. 2004, 177, 889 10.1016/j.jssc.2003.09.036
8. Omata, T.; Nagatani, H.; Suzuki, I.; Kita, M.; Yanagi, H.; Ohashi, N. J. Am. Chem. Soc. 2014, 136, 3378 10.1021/ja501614n
9. Omata, T.; Nagatani, H.; Suzuki, I.; Kita, M. Sci. Technol. Adv. Mater. 2015, 16, 024902 10.1088/1468-6996/16/2/024902
10. Renaud, A.; Chavillon, B.; Le Pleux, L.; Pellegrin, Y.; Blart, E.; Boujtita, M.; Pauporté, T.; Cario, L.; Jobic, S.; Odobel, F. J. Mater. Chem. 2012, 22, 14353 10.1039/c2jm31908j
11. Ueda, K.; Hase, T.; Yanagi, H.; Kawazoe, H.; Hosono, H.; Ohta, H.; Orita, M.; Hirano, M. J. Appl. Phys. 2001, 89, 1790 10.1063/1.1337587
12. Luo, H.; Jain, M.; McCleskey, T. M.; Bauer, E.; Burrell, A. K.; Jia, Q. Adv. Mater. 2007, 19, 3604 10.1002/adma.200700528
13. Tanuma, S.; Powell, C. J.; Penn, D. R. Surf. Interface Anal. 1994, 21, 165 10.1002/sia.740210302
14. Anisimov, V. I.; Zaanen, J.; Andersen, O. K. Phys. Rev. B: Condens. Matter Mater. Phys. 1991, 44, 943 10.1103/PhysRevB.44.943
15. Payne, M. C.; Teter, M. P.; Allan, D. C.; Arias, T. A.; Joannopoulos, J. D. Rev. Mod. Phys. 1992, 64, 1045 10.1103/RevModPhys.64.1045
16. Rappe, A. M.; Rabe, K. M.; Kaxiras, E.; Joannopoulos, J. D. Phys. Rev. B: Condens. Matter Mater. Phys. 1990, 41, 1227 10.1103/PhysRevB.41.1227
17. Opium-pseudopotential Generation Project, http://opium.sourceforge.net/.
18. Trzhaskovskaya, M. B.; Nefedov, V. I.; Yarzhemsky, V. G. At. Data Nucl. Data Tables 2001, 77, 97 10.1006/adnd.2000.0849
19. Suzuki, I.; Nagatani, H.; Kita, M.; Iguchi, Y.; Sato, C.; Yanagi, H.; Ohashi, N.; Omata, T. J. Appl. Phys. 2016, 119, 095701 10.1063/1.4942619
20. Henry, N. F.; Lonsdale, K. International Tables for X-ray Crystallography; Kynoch Press: Birmingham, AL, 1952.
21. Önsten, A.; Mansson, M.; Claesson, T.; Muro, T.; Matsushita, T.; Nakamura, T.; Kinoshita, T.; Karlsson, O. U.; Tjernberg, O. Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 115127 10.1103/PhysRevB.76.115127
22. Köhler, B. U.; Jansen, M. Z. Anorg. Allg. Chem. 1986, 543, 73 10.1002/zaac.19865431209
23. Isseroff, L. Y.; Carter, E. A. Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 235142 10.1103/PhysRevB.85.235142
24. Raebiger, H.; Lany, S.; Zunger, A. Phys. Rev. B: Condens. Matter Mater. Phys. 2007, 76, 045209 10.1103/PhysRevB.76.045209
25. Scanlon, D. O.; Walsh, A.; Morgan, B. J.; Watson, G. W.; Payne, D. J.; Egdell, R. G. Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 035101 10.1103/PhysRevB.79.035101
26. Nagatani, H.; Suzuki, I.; Kita, M.; Tanaka, M.; Katsuya, Y.; Sakata, O.; Miyoshi, S.; Yamaguchi, S.; Omata, T. Inorg. Chem. 2015, 54, 1698 10.1021/ic502659e
27. Godinho, K. G.; Morgan, B. J.; Allen, J. P.; Scanlon, D. O.; Watson, G. W. J. Phys.: Condens. Matter 2011, 23, 334201 10.1088/0953-8984/23/33/334201
28. Nie, X.; Wei, S. H.; Zhang, S. B. Phys. Rev. Lett. 2002, 88, 066405 10.1103/PhysRevLett.88.066405
29. Lekse, J. W.; Underwood, M. K.; Lewis, J. P.; Matranga, C. J. Phys. Chem. C 2012, 116, 1865 10.1021/jp2087225
30. Krishnamurthy, R.; Schaap, W. B. J. Chem. Educ. 1969, 46, 799 10.1021/ed046p799
31. Hümmer, K. Phys. Status Solidi B 1973, 56, 249 10.1002/pssb.2220560124
32. Köstlin, H.; Jost, R.; Lems, W. Phys. Status Solidi A 1975, 29, 87 10.1002/pssa.2210290110
33. Shi, L. J.; Fang, Z. J.; Li, J. B. J. Appl. Phys. 2008, 104, 073527 10.1063/1.2991157
34. Guo, L.; Zhu, S.; Zhang, S.; Feng, W. Comput. Mater. Sci. 2014, 92, 92 10.1016/j.commatsci.2014.05.046