Modeling LiNbO3 surfaces at ambient conditions

Journal of Physical Chemistry C

Volumn 118, Issue 19, 2014, Pages 10213-10220

  Hölscher, Rebecca ^a   Schmidt, Wolf Gero ^a   Sanna, Simone ^a  

^a UNIVERSITY OF PADERBORN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON DIOXIDE;

ADSORBED MOLECULES; ADSORPTION BEHAVIOR; ADSORPTION ENERGIES; AMBIENT CONDITIONS; CHEMICAL BONDINGS; DESORPTION TEMPERATURES; MOLECULAR SPECIES;

ADSORPTION;

EID: 84900802886     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp502936f     Document Type: Article

References (28)

1. Lee, T. C.; Lee, J.-T.; Robert, M. A.; Wang, S.; Rabson, T. A. Surface acoustic wave applications of lithium niobate thin films Appl. Phys. Lett. 2003, 82 (2) 191-193
2. Weis, R. S.; Gaylord, T. K. Lithium Niobate: Summary of physical properties and crystal structure Appl. Phys. A 1985, 37, 191-203
3. Yun, Y.; Altman, E. I. Using ferroelectric poling to change adsorption on oxide surfaces J. Am. Chem. Soc. 2007, 129, 15684-15689
4. Wong, K. K. Properties of Lithium Niobate; The Institution of Electrical Engineers: London, 2002.
5. Volk, T.; Wöhlecke, M. Lithium Niobate: Defects, Photorefraction and Ferroelectric Switching; Springer: Berlin, 2008.
6. 3(0001): Surface reconstruction and surface charge Appl. Surf. Sci. 2014, 301, 70-78
7. Johann, F.; Soergel, E. Quantitative measurement of the surface charge density Appl. Phys. Lett. 2009, 95, 232906-232909
8. Noguera, C. Polar oxide surfaces J. Phys.: Condens. Matter 2000, 12, R367-R410
9. Levchenko, S. V.; Rappe, A. M. Influence of ferroelectric polarization on the equilibrium stoichiometry of lithium niobate (0001) surfaces Phys. Rev. Lett. 2008, 100, 256101-256105
10. Sanna, S.; Schmidt, W. G. Lithium niobate X-cut, Y-cut, and Z-cut surfaces from ab initio theory Phys. Rev. B 2010, 81, 214116-214127
11. 3 crystals on their surface composition J. Phys. D 1999, 32, 22-28
12. 3 surfaces Appl. Phys. Lett. 2004, 85, 2316-318
13. Sanna, S.; Rode, S.; Hölscher, R.; Klassen, S.; Marutschke, C.; Kobayashi, K.; Yamada, H.; Schmidt, W. G.; Kühnle, A. Charge compensation by long-period reconstruction in strongly polar lithium niobate surfaces Phys. Rev. B 2013, 88, 115422-115427
14. 3 (0001) surface Phys. Rev. B 2012, 86, 205407-205415
15. 3 in aqueous solution by frequency modulation atomic force microscopy Phys. Rev. B 2012, 86, 075468-075472
16. Perdew, J. P.; Wang, Y. Accurate and simple density functional for the electronic exchange energy: Generalized gradient approximation Phys. Rev. B 1986, 33, 8800-8802
17. Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B 1996, 54, 11169-11187
18. Blöchl, P. E. Projector augmented-wave method Phys. Rev. B 1994, 50, 17953-17979
19. Neugebauer, J.; Scheffler, M. Adsorbate-substrate and adsorbate-adsorbate interactions of Na and K adlayers on Al(111) Phys. Rev. B 1992, 46, 16067-16080
20. Bengtsson, L. Dipole correction for surface supercell calculations Phys. Rev. B 1999, 59, 12301-12304
21. Landau, L. D.; Lifshitz, E. M. Statistical Physics, Part I; Pergamon Press: Oxford, UK, 1981.
22. NIST Standard Reference Database; http://www.nist.gov/srd/ (accessed November, 2013).
23. Baghbanpourasl, A.; Hingerl, K.; Wippermann, S.; Schmidt, W. G. Copper(110) surface in thermodynamic equilibrium with water vapor studied from first principles Surf. Sci. 2013, 612, 82-89
24. Kowalczyk, T.; Krylov, A. I. Electronic structure of carbon trioxide and vibronic interactions involving Jahn-Teller states J. Phys. Chem. A 2007, 111, 8271-8276
25. 3 surfaces Phys. Status Solidi C 2012, 9, 1361-1365
26. Argiolas, N.; Bazzan, M.; Bernadi, A.; Cattaruzza, E.; Mazzoldi, P.; Schiavuta, P.; Sada, C.; Hangen, U. A systematic study of the chemical etching process on periodically poled lithium niobate structures Mater. Sci. Eng. B 2005, 118, 150-154
27. Ehre, D.; Lavert, E.; Lahav, M.; Lubomirsky, I. Water freezes differently on positively and negatively charged surfaces of pyroelectric materials Science 2010, 327, 672-675
28. Sonntag, D. Important New Values of the Phys. Constants of 1986, Vapour Pressure Formulations based on ITS-90, and Psychrometer Formulae Z. Meteorol. 1990, 40, 340-344