Abstract
This chapter summarizes results on and analyses of first-principles calculations for the structural energetics of two terminations of surface, the open-ring and the closed-ring, in the presence of O, Ce, and Lu. I start with a discussion of these terminations and their reconstructions. Next, the results from an extensive set of calculations for the preferred bonding sites and configurations of O on both surface terminations are presented as a function of coverage and surface stoichiometry. This is followed by the discussion of Ce adsorption on bare surfaces of Lastly, I present the computational models for Ce and Lu adsorption sites on the oxygenated surfaces and compare them to the experimental results.
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References
Idrobo, J., Iddir, H., Öğüt, S., Ziegler, A., Browning, N.D., Ritchie, R.O.: Ab initio structural energetics of \(\beta\)-\(\hbox{Si}_3\hbox{N}_4\) surfaces. Phys. Rev. B (Rapid Communications) 72, 241301 (2005)
Walkosz, W., Klie, R.F., Öğüt, S., Borisevish, A., Becher, P.F., Pennycook, S.J., Idrobo, J.C.: Atomic resolution study of the interfacial bonding at \(\hbox{Si}_3\hbox{N}_4/\hbox{CeO}_{2-\delta}\) grain boundaries. Appl. Phys. Lett. 93, 053104 (2008)
Kresse, G., Hafner, J.: Ab initio molecular dynamics for liquid metals. Phys. Rev. B 47(1), 558–561 (1993)
Blöchl, P.E.: Projector augmented-wave method. Phys. Rev. B 50(24), 17953–17979 (1994)
Perdew, J.P., Wang, Y.: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45(23), 13244–13249 (1992)
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)
Painter, G.S., Averill, F.W., Becher, P.F., Shibata, N., Van Benthem, K., Pennycook, S.J.: First-principles study of rare earth adsorption at beta-Si3N4 interfaces. Phy. Rev. B 78(21), 214206 (2008)
Iddir, H., Komanicky, V., Öğüt, S., You, H., Zapol, P.: Shape of platium nanoparticles supported on SrTiO3:experiment and theory. J. Phys. Chem. C 111, 14782–14789 (2007)
Tsetseris, L., Pantelides, S.T.: Large impurity in rubrene crystals: first-principles calculations. Phys. Rev. B 78, 115205 (2008)
Dudarev, S.L., Botton, G.A., Savrasov, S.Y., Humphreys, C.J., Sutton, A.P.: Electron-energy loss spectra and the structural stability of nickel oxide: an LSDA+U study. Phys. Rev. B 57, 1505–1509 (1998)
Skorodumova, N.V., Ahuja, R., Simak, S.I., Abrikosov, I.A., Johansson, B., Lundqvist, B.I.: Electronic, bonding, and optical properties of CeO2 and Ce2O3 from first principles. Phys. Rev. B 64(11), 115108 (2001)
Da Silva, J.L.F.: Stability of the Ce2O3 phases: a DFT + U investigation. Phys. Rev. B 76(19), 193108 (2007)
Qian, G.X., Martin, R.M., Chadi, D.J.: First-principles study of the atomic reconstructions and energies of Ga- and As-stabilized GaAs(100) surfaces. Phys. Rev. B 38(11), 7649–7663 (1988)
Ziegler, A., Idrobo, J.C., Cinibulk, M.K., Kisielowski, C., Browning, N.D., Ritchie, R.O.: Interface structure and atomic bonding characteristics in silicon nitride ceramics. Science 306, 1768–1770 (2004)
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Walkosz, W. (2011). Structural Energetics of β-\({\bf{{Si}_3{N}_4(10\overline{1}0)}}\) Surfaces. In: Atomic Scale Characterization and First-Principles Studies of Si₃N₄ Interfaces. Springer Theses. Springer, New York, NY. https://doi.org/10.1007/978-1-4419-7817-2_4
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DOI: https://doi.org/10.1007/978-1-4419-7817-2_4
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