Elastic properties and electrostructural correlations in ternary scandium-based cubic inverse perovskites: A first-principles study

Physical Review B - Condensed Matter and Materials Physics

Volumn 79, Issue 12, 2009, Pages

  Mattesini, Maurizio ^a   Magnuson, Martin ^b   Tasnádi, Ferenc ^b   Höglund, Carina ^b   Abrikosov, Igor A ^b   Hultman, Lars ^b  

^a UNIVERSIDAD COMPLUTENSE DE MADRID   (Spain)

^b LINKÖPING UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 65349184439     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.79.125122     Document Type: Article

References (41)

1. M. Y. Chern, D. A. Vennos, and F. J. DiSalvo, J. Solid State Chem. 96, 415 (1992). 10.1016/S0022-4596(05)80276-2
2. R. Niewa, W. Schnelle, and F. R. Wagner, Z. Anorg. Allg. Chem. 627, 365 (2001). 10.1002/1521-3749(200103)627:3<365::AID-ZAAC365>3.0.CO;2-Z
3. J. C. Schuster and J. Bauer, J. Solid State Chem. 53, 260 (1984). 10.1016/0022-4596(84)90100-2
4. M. Kirchner, W. Schnelle, F. R. Wagner, and R. Niewa, Solid State Sci. 5, 1247 (2003). 10.1016/S1293-2558(03)00151-1
5. C. Höglund, J. Birch, M. Beckers, B. Alling, Z. S. Czigány, A. Mücklich, and L. Hultman, Eur. J. Inorg. Chem. 2008 (8), 1193 (2008). 10.1002/ejic.200701356
6. M. Magnuson, M. Mattesini, C. Höglund, I. A. Abrikosov, J. Birch, and L. Hultman, Phys. Rev. B 78, 235102 (2008). 10.1103/PhysRevB.78.235102
7. A. S. Mikhaylushkin, C. Höglund, J. Birch, Z. S. Czigány, L. Hultman, S. I. Simak, B. Alling, F. Tasnadi, and I. A. Abrikosov, Phys. Rev. B (to be published).
8. K. Momma and F. Izumi, J. Appl. Crystallogr. 41, 653 (2008). 10.1107/S0021889808012016
9. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2k: An Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties (Karlheinz Schwarz/Techn. Universität Wien, Austria, 2001).
10. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964). 10.1103/PhysRev.136.B864
11. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965). 10.1103/PhysRev.140.A1133
12. E. Sjöstedt, L. Nordström, and D. J. Singh, Solid State Commun. 114, 15 (2000). 10.1016/S0038-1098(99)00577-3
13. Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006). 10.1103/PhysRevB.73.235116
14. F. Tran, R. Laskowski, P. Blaha, and K. Schwarz, Phys. Rev. B 75, 115131 (2007). 10.1103/PhysRevB.75.115131
15. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
16. P. E. Blöchl, O. Jepsen, and O. K. Andersen, Phys. Rev. B 49, 16223 (1994). 10.1103/PhysRevB.49.16223
17. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976). 10.1103/PhysRevB.13.5188
18. QUANTUM-ESPRESSO is a community project for high-quality quantum-simulation software, based on density-functional theory, and coordinated by Paolo Giannozzi; see http://www.quantum-espresso.org and http://www.pwscf.org.
19. http://www.quantum-espresso.org
20. A. Kokalj, Comput. Mater. Sci. 28, 155 (2003). 10.1016/S0927-0256(03) 00104-6
21. W. Lengauer, J. Solid State Chem. 76, 412 (1988). 10.1016/0022-4596(88) 90236-8
22. D. Gall, I. Petrov, N. Hellgren, L. Hultman, J.-E. Sundgren, and J. E. Greene, J. Appl. Phys. 84, 6034 (1998). 10.1063/1.368913
23. H. A. Al-Brithen, A. R. Smith, and D. Gall, Phys. Rev. B 70, 045303 (2004). 10.1103/PhysRevB.70.045303
24. C. Kittel, Introduction to Solid State Physics (Wiley, New York, 1996).
25. J. F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices (Oxford University Press, Oxford, 1985).
26. M. Mattesini, R. Ahuja, and B. Johansson, Phys. Rev. B 68, 184108 (2003). 10.1103/PhysRevB.68.184108
27. M. Mattesini, J. M. Soler, and F. Ynduráin, Phys. Rev. B 73, 094111 (2006). 10.1103/PhysRevB.73.094111
28. F. Birch, Phys. Rev. 71, 809 (1947). 10.1103/PhysRev.71.809
29. M. Born and K. Huang, Dynamical Theory of Crystal Lattices (Clarendon, Oxford, 1956).
30. R. Hill, Proc. Phys. Soc. London 65, 396 (1952).
31. A. Reuss, Z. Angew. Math. Mech. 9, 49 (1929). 10.1002/zamm.19290090104
32. W. Voigt, Lehrburch der Kristallphysik (Teubner, Leipzig, 1928).
33. V. Tvergaard and J. W. Hutchinson, J. Am. Ceram. Soc. 71, 157 (1988). 10.1111/j.1151-2916.1988.tb05022.x
34. B. B. Karki, L. Stixrude, S. J. Clark, M. C. Warren, G. J. Ackland, and J. Crain, Am. Mineral. 82, 51 (1997).
35. S. F. Pugh, Philos. Mag. 45, 823 (1954).
36. A. M. Ibrahim, Nucl. Instrum. Methods Phys. Res. B 34, 135 (1988). 10.1016/0168-583X(88)90376-X
37. O. L. Anderson, J. Phys. Chem. Solids 24, 909 (1963). 10.1016/0022-3697(63)90067-2
38. L. Y. Lu, X. R. Chen, Y. Cheng, and J. Z. Zhao, Solid State Commun. 136, 152 (2005). 10.1016/j.ssc.2005.07.011
39. M. H. Ledbetter, Materials at Low Temperatures, edited, R. P. Reed, and, A. F. Clark, (American Society for Metals, OH, 1983).
40. V. V. Brazhkin, A. G. Lyapin, and R. J. Hemley, Philos. Mag. A 82, 231 (1992).
41. A. M. James and M. P. Lord, Macmillan's Chemical and Physical Data (Macmillan, London, 1992).