First-principles calculations of the structural and electronic properties of the cubic CaZrO3 (001) surfaces

Surface Science

Volumn 608, Issue , 2013, Pages 146-153

  Brik, M G ^a   Ma, C G ^a   Krasnenko, V ^a  

^a UNIVERSITY OF TARTU   (Estonia)

Author keywords

Ab initio calculations; Electronic properties; Perovskites; Surface energy; Surface rumpling

Indexed keywords

AB INITIO CALCULATIONS; CUBIC PEROVSKITE; DENSITY OF STATES DISTRIBUTION; ENERGETIC PROPERTIES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORY; LOWER ENERGIES; MULLIKEN CHARGES; SURFACE RUMPLING;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; INTERFACIAL ENERGY; PEROVSKITE; ZIRCONIUM ALLOYS;

SURFACES;

EID: 84870432818     PISSN: 00396028     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.susc.2012.10.004     Document Type: Article

References (35)

1. Y. Du, Z.P. Jin, and P.Y. Huang J. Am. Ceram. Soc. 75 1992 3040
2. S. Jonas, F. Nadachowskis, and D. Szwagierczak Ceram. Int. 24 1998 211
3. G. Rog, M. Dudek, A. Kozlowska-Rog, and M. Bucko Electrochim. Acta 47 2002 4523
4. M.R. Nadler, and E.S. Fitzsimmoms J. Am. Ceram. Soc. 38 1955 214
5. S. Serena, M.A. Sainz, and A. Caballero J. Eur. Ceram. Soc. 24 2004 2399
6. K. Kobayashi, S. Yamaguchi, and Y. Iguchi Solid State Ionics 108 1998 355
7. S. Yamaguchi, K. Kobayashi, T. Higuchi, S. Shin, and Y. Iguchi Solid State Ionics 136-137 2000 305
8. C.S. Shi, M. Yoshino, and M. Morinaga Solid State Ionics 176 2005 1091
9. T. Higuchi, S. Yamaguchi, K. Kobayashi, S. Shin, and T. Tsukamoto Solid State Ionics 162-163 2003 121
10. X.X. Wu, W.L. Feng, and W.C. Zheng Spectrosc. Spectr. Anal. 28 2008 1705
11. P. Stoch, J. Szczerba, J. Lis, D. Madej, and Z. Peȩdzich J. Eur. Ceram. Soc. 32 2012 665
12. N.L. Ross, and T.D. Chaplin J. Solid State Chem. 172 2003 123
13. V.M. Orera, C. Pecharromán, J.I. Peña, R.I. Merino, and C.J. Serna J. Phys. Condens. Matter 10 1998 7501
14. Z.F. Hou Physica B 403 2008 2624
15. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne Z. Krist. 220 2005 567
16. http://accelrys.com/products/materials-studio/
17. D.M. Ceperley, and B.J. Alder Phys. Rev. Lett. 45 1980 566
18. J.P. Perdew, and A. Zunger Phys. Rev. B 23 1981 5048
19. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
20. A. Rabenau Z. Anorg. Allg. Chem. 288 1956 221
21. A.F. Vassilyeva, R.I. Eglitis, E.A. Kotomin, and A.K. Dauletbekova Physica B 405 2010 2125
22. Q.-J. Liu, Z.-T. Liu, J.-C. Chen, L.-P. Feng, H. Tian, and W. Zeng Appl. Surf. Sci. 258 2012 3455
23. S. Piskunov, E.A. Kotomin, E. Heifets, J. Maier, R.I. Eglitis, and G. Borstel Surf. Sci. 575 2005 75
24. D.S. Sholl, and J.A. Steckel Density Functional Theory: A Practical Introduction 2009 Wiley & Sons
25. E. Heifets, R.I. Eglitis, E.A. Kotomin, J. Maier, and G. Borstel Phys. Rev. B 64 2001 235417
26. Y.X. Wang, M. Arai, T. Sasaki, and C.L. Wang Phys. Rev. B 73 2006 035411
27. R.A. Evarestov, A.V. Bandura, and V.E. Alexandrov (b) Phys. Stat. Sol. 243 2006 2756
28. A.V. Bandura, R.A. Evarestov, and D.D. Kuruch Surf. Sci. 604 2010 1591
29. R.I. Eglitis J. Phys. Condens. Matter 19 2007 356004
30. R.S. Mulliken J. Chem. Phys. 23 1955 1833
31. R.I. Eglitis, and D. Vanderbilt Phys. Rev. 78 2008 155420
32. R.I. Eglitis, and D. Vanderbilt Phys. Rev. 76 2007 155439
33. S. Piskunov, E. Heifets, R.I. Eglitis, and G. Borstel Comput. Mater. Sci. 29 2004 165
34. Yu.A. Mastrikov, E. Heifets, E.A. Kotomin, and J. Maier Surf. Sci. 603 2009 326
35. E. Heifets, S. Piskunov, E.A. Kotomin, Yu.F. Zhukovskii, and D.E. Ellis Phys. Rev. B 75 2007 115417