Ab initio modeling of spin and charge ordering and lattice dynamics in CaFeO3 crystals

Journal of Chemical Physics

Volumn 129, Issue 21, 2008, Pages

  Alexandrov, V E ^a   Kotomin, E A ^a,b   Maier, J ^a   Evarestov, R A ^c  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF LATVIA   (Latvia)

^c ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

Author keywords

[No Author keywords available]

Indexed keywords

CRYSTAL LATTICES; CRYSTALLOGRAPHY; DATA STRUCTURES; LATTICE VIBRATIONS; SOLIDS; SPIN DYNAMICS; SULFUR COMPOUNDS; X RAY DIFFRACTION;

AB INITIO; ATOMIC STRUCTURES; BOND ANGLES; BRILLOUIN ZONES; CHARGE ORDERINGS; DISPROPORTIONATION; ISOTOPIC SUBSTITUTIONS; LATTICE DYNAMICS; MONOCLINIC PHASES; PHONON MODES; VIBRATION MODES; X-RAY DIFFRACTIONS;

CRYSTAL ATOMIC STRUCTURE;

EID: 57349143997     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3030976     Document Type: Article

References (16)

1. C. Israel, M. J. Calderon, and N. D. Mathur, Mater. Today 1369-7021 10.1016/S1369-7021(07)70242-0 10, 24 (2007).
2. J. B. Goodenough and J. -S. Zhou, J. Mater. Chem. 0959-9428 10.1039/b701805c 17, 2394 (2007).
3. P. M. Woodward, D. E. Cox, E. Moshopoulou, A. W. Sleight, and S. Morimoto, Phys. Rev. B 0163-1829 10.1103/PhysRevB.62.844 62, 844 (2000).
4. M. Takano, N. Nakanishi, Y. Takeda, S. Naka, and T. Takada, Mater. Res. Bull. 0025-5408 10.1016/0025-5408(77)90104-0 12, 923 (1977).
5. J. B. Yang, M. S. Kim, Q. Cai, X. D. Zhou, H. U. Anderson, W. J. James, and W. B. Yelon, J. Appl. Phys. 0021-8979 10.1063/1.1854275 97, 10A312 (2005).
6. S. Ghosh, N. Kamaraju, M. Seto, A. Fujimori, Y. Takeda, S. Ishiwata, S. Kawasaki, M. Azuma, M. Takano, and A. K. Sood, Phys. Rev. B 0163-1829 10.1103/PhysRevB.71.245110 71, 245110 (2005).
7. A. D. Becke, J. Chem. Phys. 0021-9606 10.1063/1.464913 98, 5648 (1993).
8. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalerri, K. Doll, N. M. Harrison, I. J. Bush, Ph. D'Arco, and M. Llunell, CRYSTAL06 User's Manual, University of Torino, Torino, 2006.
9. S. Piskunov, E. Heifets, R. I. Eglitis, and G. Borstel, Comput. Mater. Sci. 0927-0256 10.1016/j.commatsci.2003.08.036 29, 165 (2004).
10. C. M. Zicovich-Wilson, F. Pascale, C. Roetti, V. R. Saunders, R. Orlando, and R. Dovesi, J. Comput. Chem. 0192-8651 10.1002/jcc.20120 25, 1873 (2004).
11. H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
12. M. Catti, R. Dovesi, A. Pavese, and V. R. Saunders, J. Phys.: Condens. Matter 0953-8984 10.1088/0953-8984/3/23/004 3, 4151 (1991).
13. M. Catti, G. Valerio, and R. Dovesi, Phys. Rev. B 0163-1829 10.1103/PhysRevB.51.7441 51, 7441 (1995).
14. M. Takano, N. Nakanishi, Y. Takeda, and S. Naka, J. Phys. (Paris), Colloq. 40, C2-313 (1979).
15. V. E. Alexandrov, J. Maier, and R. A. Evarestov, Phys. Rev. B 0163-1829 10.1103/PhysRevB.77.075111 77, 075111 (2008).
16. F. Pascale, C. M. Zicovich-Wilson, F. Lopez Gejo, B. Civalleri, R. Orlando, and R. Dovesi, J. Comput. Chem. 0192-8651 10.1002/jcc.20019 25, 888 (2004).