First principles study of structural, phonon, optical, elastic and electronic properties of Y 3Al 5O 12

Physica B: Condensed Matter

Volumn 407, Issue 12, 2012, Pages 2262-2266

  Guo, Huaixin ^a   Zhang, Mingfu ^a   Han, Jiecai ^a   Zhang, Hailiang ^a   Song, Ningning ^a  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

Author keywords

Elastic moduli; Electronic structure; First principles; Garnet

Indexed keywords

APPLIED PRESSURE; ATOMISTIC LEVELS; CAMBRIDGE; DENSITY OF STATE; DYNAMICAL STABILITY; ELASTIC PROPERTIES; ELECTRONIC BAND STRUCTURE; ENGINEERING APPLICATIONS; EXPERIMENTAL DATA; EXPERIMENTAL VALUES; FIRST PRINCIPLES METHOD; FIRST-PRINCIPLES; FIRST-PRINCIPLES STUDY; PHONON PROPERTIES; PHYSICAL MODEL; POLYCRYSTALLINE; TOTAL ENERGY; YAG; ZERO PRESSURE;

ALUMINUM; DENSITY FUNCTIONAL THEORY; ELASTIC MODULI; ELASTICITY; ELECTRONIC STRUCTURE; GARNETS; PHONONS; STABILITY;

ELECTRONIC PROPERTIES;

EID: 84862826320     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2012.03.011     Document Type: Article

References (33)

1. F. Euler, and J.A. Bruce Acta Crystallogr. 19 1965 971
2. T. Justel, H. Nikol, and C. Ronda Angew Chem. Int. Ed. 37 1998 3085
3. C.M. Anedda, D. Carbonaro, R. Chiriu, M. Corpino, M. Marceddu, and P.C. Ricci Phys. Rev. B. 74 2006 245108
4. Y.N. Xu, and W.Y. Ching Phys. Rev. B 59 1999 1053
5. M.G. Shelyapina, V.S. Kasperovich, and P. Wolfers J. Phys. Chem. Solids 67 2006 720
6. Ana Belén Muñoz-García, Eduardo Anglada, and Luis Seijo Int. J. Quantum Chem. 109 2009 9
7. G. Pari, A. Mookerjeea, and A.K. Bhattacharyya Physica B 385 2005 7
8. Y.N. Xu, Y. Chen, S.D. Mo, and W.Y. Ching Phys. Rev. B 65 2002 235105
9. T.S. Bush, J.D. Gale, C.R.A. Catlow, and P.D. Battle J. Mater. Chem. 4 1994 831
10. L. Schuh, R. Metselaar, and C.R.A. Catlow J. Eur. Ceram. Soc. 7 1991 67
11. Y. Medkour, A. Roumili, D. Maouche, M. Reffas, and A. Saoudi Comp. Mater. Sci. 47 2010 973
12. J.Y. Chen, G.J. Zhao, Y.Y. Sun, and T.Y. Liu Solid State Commun. 150 2010 897
13. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
14. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal J. Phys.: Condens. Matter 14 2002 2475
15. N. Troullier, and J.L. Martins Phys. Rev. B 43 1991 1993
16. F.A. Selim, D. Solodovnikov, M.H. Weber, and K.G. Lynn Appl. Phys. Lett. 91 2007 104105
17. Prabhatasree Goel, R. Mittal, N. Choudhury, and S.L. Chaplot J. Phys.: Condens. Matter 22 2010 065401
18. B. Liu, M. Gu, X.L. Liu, S.M. Huang, and C. Ni Appl. Phys. Lett. 94 2009 121910
19. J. Chen, T.C. Lu, Y. Xu, A.G. Xu, and D.Q. Chen J. Phys.: Condens. Matter 20 2008 325212
20. R.S. Mulliken J. Chem. Phys. 23 1955 1933
21. J.J. Zhao, J.M. Winey, and Y.M. Gupta Phys. Rev. B 75 2007 094105
22. Hauke Marquardt, Sergio Speziale, Sandro Jahn, Steffen Ganschow, and Frank R. Schilling J. Appl. Phys. 106 2009 093519
23. D. Cherrad, D. Maouche, L. Louail, and M. Maamache Solid State Commun. 150 2010 782
24. B. Ghebouli, M.A. Ghebouli, and M. Fatmi Solid State Sci. 12 2010 587
25. M.G. Beghi, C.E. Bottani, and V. Russo J. Appl. Phys. 87 2000 1769
26. H. Marquardt, S. Ganschow, and F. Schilling Phys. Chem. Miner. 36 2009 107
27. W.J. Alton, and A.J. Barlow J. Appl. Phys. 38 1967 3023
28. E.G. Spencer, R.T. Denton, T.B. Bateman, W.B. Snow, and L.G. Van Uitert J. Appl. Phys. 34 1963 3059
29. Y.K. Yogurtcu, A.J. Miller, and G.A. Saunders J. Phys. C: Solid State Phys. Chem. Miner 13 1980 6585
30. I.L. Chistyi, V.F. Kitaeva, V.V. Osiko, B.P. Sovolev, B.P. Starikov, and M.I. Timoshechkin Phys. Solid State 17 1975 922
31. K. Papagelis, and S. Ves J. Appl. Phys. 94 2003 6491
32. G.A. Slack, D.W. Oliver, R.M. Chrenko, and S. Roberts Phys. Rev. 177 1969 1308
33. Ana Belén Muñoz-García Phys. Rev. B 80 2009 01410