First-principles mode gruneisen parameters and negative thermal expansion in α-ZrW 2O 8

Physical Review Letters

Volumn 109, Issue 19, 2012, Pages

  Gava, V ^a   Martinotto, A L ^a   Perottoni, C A ^a  

^a UNIVERSITY OF CAXIAS DO SUL   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

ACTIVE OPTICS; DENSITY FUNCTIONAL THEORY CALCULATIONS; EXPERIMENTAL EVIDENCE; FAR INFRARED SPECTRUM; GRUNEISEN PARAMETERS; LOW TEMPERATURES; MAIN MODE; NEAR ROOM TEMPERATURE; NEGATIVE THERMAL EXPANSION; OPEN-FRAMEWORK MATERIALS; OPTIC MODES; TEMPERATURE DEPENDENCE;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; FERROELECTRIC MATERIALS;

BUOYANCY;

EID: 84869061326     PISSN: 00319007     EISSN: 10797114     Source Type: Journal    
DOI: 10.1103/PhysRevLett.109.195503     Document Type: Article

References (34)

1. C. Martinek and F.A. Hummel, J. Am. Ceram. Soc. 51, 227 (1968). JACTAW 0002-7820 10.1111/jace.1968.51.issue-4
2. J. Graham, A.D. Wadsley, J.H. Weymouth, and L.S. Williams, J. Am. Ceram. Soc. 42, 570 (1959). JACTAW 0002-7820 10.1111/jace.1959.42.issue-11
3. T.A. Mary, J.S.O. Evans, T. Vogt, and A.W. Sleight, Science 272, 90 (1996). SCIEAS 0036-8075 10.1126/science.272.5258.90
4. A.K.A. Pryde, K.D. Hammonds, M.T. Dove, V. Heine, J.D. Gale, and M.C. Warren, J. Phys. Condens. Matter 8, 10973 (1996). JCOMEL 0953-8984 10.1088/0953-8984/8/50/023
5. A.K.A. Pryde, K.D. Hammonds, M.T. Dove, V. Heine, J.D. Gale, and M.C. Warren, Phase Transit. 61, 141 (1997). PHTRDP 0141-1594 10.1080/ 01411599708223734
6. G. Ernst, C. Broholm, G.R. Kowach, and A.P. Ramirez, Nature (London) 396, 147 (1998). NATUAS 0028-0836 10.1038/24115 (Pubitemid 28523611)
7. A.P. Ramirez and G.R. Kowach, Phys. Rev. Lett. 80, 4903 (1998). PRLTAO 0031-9007 10.1103/PhysRevLett.80.4903
8. W.I.F. David, J.S.O. Evans, and A.W. Sleight, Europhys. Lett. 46, 661 (1999). EULEEJ 0295-5075 10.1209/epl/i1999-00316-7
9. J.S.O. Evans, T.A. Mary, T. Vogt, M.A. Subramanian, and A.W. Sleight, Chem. Mater. 8, 2809 (1996). CMATEX 0897-4756 10.1021/cm9602959
10. K. Wang and R.R. Reeber, Appl. Phys. Lett. 76, 2203 (2000). APPLAB 0003-6951 10.1063/1.126296
11. J.N. Hancock, C. Turpen, Z. Schlesinger, G.R. Kowach, and A.P. Ramirez, Phys. Rev. Lett. 93, 225501 (2004). PRLTAO 0031-9007 10.1103/PhysRevLett.93. 225501 (Pubitemid 40072795)
12. R. Mittal, S.L. Chaplot, H. Schober, and T.A. Mary, Phys. Rev. Lett. 86, 4692 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.4692 (Pubitemid 32471413)
13. R. Mittal and S.L. Chaplot, Phys. Rev. B 60, 7234 (1999). PRBMDO 0163-1829 10.1103/PhysRevB.60.7234
14. T.R. Ravindran, A.K. Arora, and T.A. Mary, Phys. Rev. Lett. 84, 3879 (2000). PRLTAO 0031-9007 10.1103/PhysRevLett.84.3879
15. S.L. Chaplot and R. Mittal, Phys. Rev. Lett. 86, 4976 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.4976 (Pubitemid 32505548)
16. T.R. Ravindran and A.K. Arora, Phys. Rev. Lett. 86, 4977 (2001). PRLTAO 0031-9007 10.1103/PhysRevLett.86.4977
17. D. Cao, F. Bridges, G.R. Kowach, and A.P. Ramirez, Phys. Rev. Lett. 89, 215902 (2002). PRLTAO 0031-9007 10.1103/PhysRevLett.89.215902
18. D. Cao, F. Bridges, G.R. Kowach, and A.P. Ramirez, Phys. Rev. B 68, 014303 (2003). PRBMDO 0163-1829 10.1103/PhysRevB.68.014303
19. M.G. Tucker, A.L. Goodwin, M.T. Dove, D.A. Keen, S.A. Wells, and J.S.O. Evans, Phys. Rev. Lett. 95, 255501 (2005). PRLTAO 0031-9007 10.1103/PhysRevLett. 95.255501 (Pubitemid 41815991)
20. B. Fultz, Prog. Mater. Sci. 55, 247 (2010). PRMSAQ 0079-6425 10.1016/j.pmatsci.2009.05.002
21. M.T. Dove, Introduction to Lattice Dynamics (Cambridge University Press, Cambridge, England, 1993), p. 76.
22. J.L. Fleche, Phys. Rev. B 65, 245116 (2002). PRBMDO 0163-1829 10.1103/PhysRevB.65.245116
23. A. Otero-de-la-Roza, D. Abbasi-Pérez, V. Luaña, Comput. Phys. Commun. 182, 2232 (2011). CPHCBZ 0010-4655 10.1016/j.cpc.2011.05.009
24. R. Dovesi, CRYSTAL2006 User's Manual (University of Torino, Torino, Italy, 2006).
25. A.D. Becke, J. Chem. Phys. 98, 5648 (1993). JCPSA6 0021-9606 10.1063/1.464913
26. C.A. Figueirêdo and C.A. Perottoni, Phys. Rev. B 75, 184110 (2007). PRBMDO 1098-0121 10.1103/PhysRevB.75.184110
27. 8 follows along each normal mode coordinate.
28. A.P. Scott and L. Radom, J. Phys. Chem. 100, 16502 (1996). JPCHAX 0022-3654 10.1021/jp960976r
29. T. Balic Zunic and I. Vickovic, J. Appl. Crystallogr. 29, 305 (1996). JACGAR 0021-8898 10.1107/S0021889895015081
30. E. Makovicky and T. Balic-Zunic, Acta Crystallogr. Sect. B 54, 766 (1998). ASBSDK 0108-7681 10.1107/S0108768198003905
31. 8 normal modes can be found at http://www.ucs.br/ccet/defq/caperott/ vib.html.
32. J.B. Wachtman, Jr., W.E. Tefft, D.G. Lam, Jr., and C.S. Apstein, Phys. Rev. 122, 1754 (1961). PHRVAO 0031-899X 10.1103/PhysRev.122.1754
33. P. Giannozzi, J. Phys. Condens. Matter 21, 395502 (2009). JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
34. C.W. Li, X. Tang, J.A. Muñoz, J.B. Keith, S.J. Tracy, D.L. Abernathy, and B. Fultz, Phys. Rev. Lett. 107, 195504 (2011). PRLTAO 0031-9007 10.1103/PhysRevLett.107.195504