First-principles investigations of the structural, vibrational and thermochemical properties of barium cerate - Another test case for density-functional theory

Zeitschrift fur Anorganische und Allgemeine Chemie

Volumn 639, Issue 7, 2013, Pages 1227-1231

  Stoffel, Ralf Peter ^a   Dronskowski, Richard ^a  

^a RWTH AACHEN UNIVERSITY   (Germany)

Author keywords

Barium cerate; Density functional theory; First principles thermochemistry; Perovskite structure; Phonons; Quasiharmonic approximation

Indexed keywords

EID: 84878923019     PISSN: 00442313     EISSN: 15213749     Source Type: Journal    
DOI: 10.1002/zaac.201300134     Document Type: Article

References (22)

1. R. P. Stoffel, R. Dronskowski, Z. Anorg. Allg. Chem. 2012, 638, 1403.
2. H. Iwahara, H. Uchida, K. Ono, K. Ogaki, J. Electrochem. Soc. 1988, 135, 529.
3. W. Suksumai, I. S. Metcalfe, Solid State Ionics 2007, 178, 627.
4. M. K. Wu, R. J. Ashburn, C. J. Torng, P. H. Hor, R. L. Meng, L. Gao, Z. J. Huang, Y. Q. Wangand, C. W. Chu, Phys. Rev. Lett. 1987, 58, 908.
5. M. Bäcker, T. Schneller, Nachr. Chem. 2007, 55, 1202.
6. R. P. Stoffel, C. Wessel, M.-W. Lumey, R. Dronskowski, Angew. Chem. Int. Ed. 2010, 49, 5242.
7. K. Hack, The SGTE Casebook, 2nd ed., Woodhead Publishing Ltd., Cambridge, 2008
8. A. Hoffmann, Z. Phys. Chem. B 1935, 28, 65.
9. K. S. Knight, Solid State Ionics 1994, 74, 109.
10. F. Genet, S. Loridant, C. Ritter, G. Lucazeau, J. Phys. Chem. Solids 1999, 60, 2009.
11. P. Hohenberg, W. Kohn, Phys. Rev. 1964, 136, 864.
12. W. Kohn, L. J. Sham, Phys. Rev. 1965, 140, 1133.
13. G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169
14. G. Kresse, J. Furthmüller, Phys. Rev. B 1996, 54, 11169
15. P. E. Blöchl, Phys. Rev. B 1994, 50, 17953.
16. J. P. Perdew, S. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
17. P. E. Blöchl, O. Jepsen, O. K. Andersen, Phys. Rev. B 1994, 49, 16223.
18. H. J. Monkhorst, J. D. Pack, Phys. Rev. B 1976, 13, 5188.
19. K. Parlinski, Z. Q. Li, Y. Kawazoe, Phys. Rev. Lett. 1997, 78, 4063.
20. A. Togo, fropho: a tool to compute phonon band structures and thermal properties of solids, RWTH Aachen University 2008. Available at http://fropho.sourceforge.net.
21. A. Togo, F. Oba, I. Tanaka, Phys. Rev. B 2008, 78, 134106-1-9.
22. M. J. Scholten, J. Schoonman, J. C. van Miltenburg, E. H. P. Cordfunke, Thermochim. Acta 1995, 268, 161.