Why are garnets not ferroelectric? a theoretical investigation of Y 3Fe5On12

Chemistry of Materials

Volumn 20, Issue 24, 2008, Pages 7545-7550

  Baettig, Pio ^a   Oguchi, Tamio ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL SYMMETRY; MAGNETIC PROPERTIES; SILICATE MINERALS; YTTRIUM; YTTRIUM ALLOYS; YTTRIUM COMPOUNDS;

CENTROSYMMETRIC STRUCTURES; FIRST-PRINCIPLES CALCULATIONS; MULTIFERROIC MATERIALS; PHONON CALCULATIONS; ROOM TEMPERATURES; STRAINED STRUCTURES; THEORETICAL INVESTIGATIONS; YTTRIUM IRON GARNETS;

GARNETS;

EID: 61849150959     PISSN: 08974756     EISSN: None     Source Type: Journal    
DOI: 10.1021/cm801786h     Document Type: Article

References (64)

1. Semenov, A. A.; Karmanenko, S. F.; Kalinikos, B. A.; Srinivasan, G.; Slavin, A. N.; Mantese, J. V. Electron. Lett. 2006, 42, 641-642.
2. Ustinov, A. B.; Tiberkevich, V. S.; Srinivasan, G.; Slavin, A. N.; Semenov, A. A.; Karmanenko, S. F.; Kalinikos, B. A.; Mantese, J. V.; Ramer, R. J. Appl. Phys. 2006, 100, 093905.
3. Ustinov, A. B.; Srinivasan, G.; Kalinikos, B. A. Appl. Phys. Lett. 2007, 90, 031913.
4. Nishikawa, S. Proc. Tokyo Math. Phys. Soc. 1917, 9, 194-197.
5. Menzer, G. Z. Kristallogr. 1928, 69, 300-396.
6. Geiger, C. A. Am. Mineral. 2008, 93, 360-372.
7. Geller, S.; Gilleo, M. A. J. Phys. Chem. Solids 1957, 3, 30-36.
8. Geller, S.; Gilleo, M. A. J. Phys. Chem. Solids 1959, 9, 235-237.
9. Nimbore, S. R.; Shengule, D. R.; Shukla, S. J.; Bichile, G. K.; Jadhav, K. M. J. Mater. Sci. 2006, 41, 6460-6464.
10. Tabata, H. Seramikkusu 2007, 42, 157-161.
11. Haeni, J. H. Nature 2004, 430, 758-761.
12. Choi, K. J.; Biegalski, M.; Li, Y. L.; Sharan, A.; Schubert, J.; Uecker, R.; Reiche, P.; Chen, Y. B.; Pan, X. Q.; Gopalan, V.; Chen, L.-Q.; Schlom, D. G.; Eom, C. B. Science 2004, 306, 1005-1009.
13. Ederer, C; Spaldin, N. A. Phys. Rev. Lett. 2005, 95, 257601.
14. Ogawa, H.; Kita, E.; Mochida, Y.; Kohn, K.; Kimura, S.; Tasaki, A.; Siratori, K. J. Phys. Soc. Jpn. 1987, 56, 452-155.
15. Takano, S.; Kita, E.; Tasaki, A.; Furukawa, K.; Kohn, K.; Siratori, K.; Kimura, S. Ferroelectrics 1989, 96, 251-255.
16. Kita, E.; Takano, S.; Kohn, K.; Siratori, K.; Kimura, S.; Tasaki, A. J. Magn. Magn. Mater. 1992, 104-107, 449-450.
17. Takano, S.; Kita, E.; Siratori, K.; Kohn, K.; Kimura, S.; Tasaki, A. Ferroelectrics 1994, 161, 73-76.
18. Patri, S. K.; Choudhari, R. N. P.; Samantaray, B. K. Solid State Commun. 2007, 144, 441-44.
19. Scott, J. F. J. Phys.: Condens. Matter 2008, 20, 021001.
20. Loidl, A.; Krohns, S.; Hemberger, J.; Lunkenheimer, P. J. Phys.: Condens. Matter 2008, 20, 191001.
21. Dong, J.; Lu, K. Phys. Rev. B 1991, 43, 8808-8821.
22. Vandormael, D.; Grandjean, F.; Hautot, D.; Long, G. J. J. Phys.: Condens. Matter 2001, 13, 1759-1772.
23. Rodic, D.; Mitric, M.; Tellgren, R.; Rundlof, H.; Kremenovic, A. J. Magn. Magn. Mater. 1999, 191, 137-145.
24. Hur, N.; Park, S.; Guha, S.; Borissov, A.; Kiryukhin, V.; Cheong, S.-W. Appl. Phys. Lett. 2005, 87, 042901.
25. Krichevtsov, B. B.; Pavlov, V. V.; Pisarev, R. V.; Selitsky, A. G. Ferroelectrics 1994, 161, 65-71.
26. Krichevtsov, B. B.; Pavlov, V. V.; Pisarev, R. V. JETP Lett. 1989, 49, 535-539.
27. Krichevtsov, B. B.; Pavlov, V. V.; Pisarev, R. V. Sov. Phys. Solid State 1989,37, 1142-1148.
28. Petrocelli, G.; Martellucci, S.; Richetta, M. Appl. Phys. Lett. 1993, 63, 3402-3404.
29. Pisarev, R. V.; Krichevtsov, B. B.; Gridnev, V. N.; Klin, V. P.; Fröhlich, D.; Pahlke-Lerch, C. J. Phys.: Condens. Matter 1993, 5, 8621-8628.
30. Allen, F. M; Buseck, P. R. Am. Mineral. 1988, 73, 568-584.
31. Xu, Y.-N.; quan Gu, Z.; Ching, W. Y. J. Appl. Phys. 2000, 87,4867-4869.
32. Ching, W. Y.; Gu, Z.-Q.; Xu, Y.-N. J. Appl. Phys. 2001, 89, 6883-6885.
33. Morikawa, Y. Simulation Tool for Atom TEchnology, an Introduction to Computational Materials DesigñFrom the Basics to Actual Applications; Osaka University Press: Osaka, Japan, 2005; pp 54-72, 260-273.
34. Oguchi, T. http://home.hiroshima-u.ac.jp/fpc/manuals/HiLAPW/HiLAPW.html (accessed Oct 2008).
35. Wimmer, E.; Krakauer, H.; Weinert, M.; Freeman, A. J. Phys. Rev. B 1981, 24, 864-875.
36. Weinert, M. J. Math. Phys. 1981, 22, 2433-2439.
37. Birch, F. Phys. Rev. 1947, 71, 809-824.
38. Stokes, H. T.; Hatch, D. M.; Campbell, B. J. ISOTROPY. http://stokes.byu.edu/isotropy.html (accessed Oct 2008).
39. Pashkovskii, S. Symmetry, a brute force point group determination program. URL http://www.cobalt.chem.ucalgary.ca/ps/symmetry/ (accessed Oct 2008).
40. 64
41. All calculated frequencies and symmetry labels can be found in the Supporting Information.
42. For our study, we were considering the bcc unit cell containing 80 atoms. Calculating the frozen phonon spectrum for a supercell with a higher number of atoms would be far outside of the capabilities of the computational resources at our disposal
43. Hofmeister, A. M.; Campbell, K. R. J. Appl. Phys. 1992, 72, 638-646.
44. Hill, N. A. Annu. Rev. Mater. Res. 2002. 32, 1-37.
45. Goldschmidt, V. M. Naturwissenschaften 1926, 14, 477-t85.
46. Shannon, R. D.; Prewitt, C. T. Acta Crystallogr. 1969, 25, 925-946.
47. du Boulay, D.; Maslen, E. N.; Streltsov, V. A.; Ishizawa, N. Acta Crystallogr., Sect. B 1995, 51, 921-929.
48. Novak, G. A.; Gibbs, G. V. Am. Mineral. 1971, 56, 791-825.
49. Hawthorne, F. C. J. Solid State Chem. 1981, 37, 157-164.
50. Durif, A. Some nonsilicate compounds isomorphic with garnet. Solid State Physics in Electronics and Telecommunications, Proceedings of an International Conference, Inst. Fourier, Grenoble, France, 1960, 3 (pt.l), pp 500-502.
51. Mill, B. V. Zhur. Strukt. Khim. 1965, 6, 471-173.
52. Geller, S. Z. Kristallogr. 1967, 125, 1-47 (ref 47 therein).
53. Okuda, T.; Katayama, T.; Kobayashi, H.; Kobayashi, N.; Satoh, K.; Yamamoto, H. J. Appl. Phys. 1990, 67, 4944-4946.
54. Pintilie, L.; Alexe, M. Appl. Phys. Lett. 2005, 87, 112903.
55. Martin, B.; Kliem, H. J. Appl. Phys. 2005, 98, 074102.
56. Hemberger, J.; Lunkenheimer, P.; Fichtl, R.; Krag von Nidda, H.-A.; Tsurkan, V.; Loidl, A. Nature 2005, 434, 364-367.
57. Lunkenheimer, P.; Fichtl, R.; Hemberger, J.; Tsurkan, V.; Loidl, A. Phys. Rev. B (Condens. Matter Mater. Phys.) 2005, 72, 060103.
58. Weber, S.; Lunkenheimer, P.; Fichtl, R.; Hemberger, J.; Tsurkan, V.; Loidl, A. Phys. Rev. Lett. 2006, 96, 157202.
59. Hemberger, J.; Lunkenheimer, P.; Fichtl, R.; Weber, S.; Tsurkan, V.; Loidl, A. Multiferroic behavior in CdCr2 × 4 (X = S, Se). arXiv: cond-mat/0508014, 2005.
60. Fennie, C. J.; Rabe, K. M. Phys. Rev. B (Condens. Matter Mater. Phys.) 2005, 72, 214123.
61. Catalan, G.; Scott, J. F. Nature 2007, 448, E4-E5.
62. Catalan, G. Appl. Phys. Lett. 2006, 88, 102902.
63. Scott, J. F. J. Mater. Res. 2007, 22, 2053-2062.
64. Tabata, H. Private communication.