FP-LAPW study of anhydrous cadmium and silver oxalates: Electronic structure and electron density topology

Physica B: Condensed Matter

Volumn 405, Issue 17, 2010, Pages 3650-3657

  Koleyski, A ^a  

^a AGH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Poland)

Author keywords

Chemical bonding; Electron density topology; Electronic structure; FP LAPW calculations

Indexed keywords

BOND CRITICAL POINTS; CHEMICAL BONDING; CHEMICAL BONDINGS; DENSITIES OF STATE; ELECTRON DENSITIES; ELECTRON-DENSITY TOPOLOGY; FP-LAPW; FULL POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; QUANTUM THEORY OF ATOMS IN MOLECULES; THEORETICAL STUDY; THERMAL DECOMPOSITION PROCESS; TOPOLOGICAL ANALYSIS;

CADMIUM; CARRIER CONCENTRATION; CHEMICAL BONDS; CRYSTAL ATOMIC STRUCTURE; ELECTRON DENSITY MEASUREMENT; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; EQUATIONS OF STATE; LITHIUM BATTERIES; PYROLYSIS; QUANTUM THEORY; SILVER; TOPOLOGY;

ELECTRONS;

EID: 77955559954     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physb.2010.05.059     Document Type: Article

References (26)

1. B. Maecka, E. Drod-Cieśla, and A. Maecki Thermochim. Acta 423 2004 13
2. M.E. Brown, D. Dollimore, and A.K. Galwey C.H. Bamford, C.F.H. Tipper, Reactions In Solid State 1980 Elsevier Amsterdam vol. 2
3. V.V. Boldyrev, I.S. Nevyantsev, Y.I. Mikhailov, and E.F. Khayretdinov Kinet. Catal. 11 1970 367
4. H.J. Borchardt, and F. Daniels J. Am. Chem. Soc. 79 1957 41
5. D. Dollimore Thermochim. Acta 117 1987 331
6. A.K. Galwey, and M.E. Brown J. Therm. Anal. Cal. 90 2007 9
7. J. Fujita, K. Nakamoto, and M. Kobayashi J. Phys. Chem. 61 1957 1014
8. M. Brzescu, M. Niculescu, Raluca Dumitru, Oana Carp, and E. Segal J. Therm. Anal. Cal. 96 2009 979
9. P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz, WIEN2k, An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties, Karlheinz Schwarz, Wien, Techn. Universitt Wien, ISBN 3-9501031-1-2. 2001.
10. J.C. Slater Phys. Rev. 51 1937 846
11. T.L. Loucks Augmented Plane Wave Method 1967 Benjamin NewYork
12. O.K. Andersen Solid State Commun. 13 1973 133
13. D.R. Hamann Phys. Rev. Lett. 42 1979 662
14. E. Wimmer, H. Krakauer, M. Weinert, and A.J. Freeman Phys. Rev. B. 24 1981 864
15. D.J.S.ingh Planewaves Pseudopotentials and the LAPW Method 1994, Kluwer Academic Publishers Dordrecht
16. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
17. M.I. Aroyo, J.M. Perez-Mato, C. Capillas, E. Kroumova, S. Ivantchev, G. Madariaga, A. Kirov, and H. Wondratschek Z. Kristallogr 221 2006 15 27
18. M.I. Aroyo, A. Kirov, C. Capillas, J.M. Perez-Mato, and H. Wondratschek Acta Crystallogr. A62 2006 115
19. R.F.W. Bader. Atoms in Molecules: A Quantum Theory 1990 Clarendon Press Oxford
20. E. Jeanneau, N. Audebrand, and D. Louer Acta Cryst C57 2001 1012
21. D.Y. Naumov, A.V. Virovets, N.V. Podberezkaya, and E.V. Boldyreva Acta Cryst. C51 1995 60
22. K. Momma, and F. Izumi J. Appl. Crystallogr. 41 2008 653
23. R.F.W. Bader, T.S. Slee, D. Cremer, and E. Kraka J. Am. Chem. Soc. 105 1983 5061
24. R.F.W. Bader, and H. Essen J. Chem. Phys 80 1984 1943
25. V.G. Tsirelson, and R.P. Ozerov Electron Density and Bonding in Crystals Principles, Theory and X-Ray Diffraction Experiments in Solid State Physics and Chemistry 1996 IOP Publishing Ltd
26. A. Otero-de-la-Roza, M.A. Blanco, A.M. Pends, and V. Luaa Comput. Phys. Commun. 180 2009 157