Browse > Article

Local Electronic Structures of $SiO_2$ Polymorph Crystals: Insights from O K-edge Energy-Loss Near-Edge Spectroscopy  

Yi, Yoo-Soo (Laboratory of Physics and Chemistry of Earth Materials, School of Earth and Environmental Sciences, Seoul National University)
Lee, Sung-Keun (Laboratory of Physics and Chemistry of Earth Materials, School of Earth and Environmental Sciences, Seoul National University)
Publication Information
Journal of the Mineralogical Society of Korea / v.23, no.4, 2010 , pp. 403-411 More about this Journal
Abstract
Essentials of understanding the geochemical evolution and geophysical processes in Earth's system are macroscopic properties and atomistic (and electronic) structures of Earth materials. Recent advances in quantum calculations based on the density functional theory allow us to unveil the previously unknown details of local atomic structures in diverse silicates in Earth's interior. Here, we report the O K-edge ELNES (energy-loss near-edge structure; ELNES) spectra and PLDOS (partial local density of states) for oxygen atoms in ${\alpha}$-quartz and stishovite using the quantum calculations based on FP-LAPW (full potential linearized augmented plane wave). The calculated O K-edge ELNES spectrum of ${\alpha}$-quartz shows a strong peak at ~538 eV due to comer-sharing oxygen linking two $SiO_4$ tetrahedra and that for stishovite shows two distinct peaks at ~537 and ~543 eV corresponding to edge-sharing oxygen linking $SiO_6$ octahedra. The significant differences in spectral features of O K-edge ELNES spectra suggest that the O K-edge features can be useful indicator to distinguish various oxygen sites in diverse crystal and amorphous silicates in the Earth's interior.
Keywords
${\alpha}$-quartz; stishovite; electronic structure; O K-edge ELNES spectrum; FP-LAPW;
Citations & Related Records
연도 인용수 순위
  • Reference
1 Mo, S.-D. and Ching, W.Y. (2001) X-ray absorption near-edge structure in alpha-quartz and stishovite: Ab initio calculation with core--hole interaction. Appl. Phys. Lett., 78, 3809-3811.   DOI   ScienceOn
2 Oganov, A.R., Martonak, R., Laio, A., Raiteri, P., and Parrinello, M. (2005) Anisotropy of Earth's D'' layer and stacking faults in the $MgSiO_{3}$ post-perovskite phase. Nature, 438, 1142-1144.   DOI   ScienceOn
3 Schwarz, K. and Blaha, P. (2003) Solid state calculations using WIEN2k. Comput. Mater. Sci., 28, 259-273.   DOI   ScienceOn
4 Tamura, E., van Ek, J., Froba, M., and Wong, J. (1995) X-ray absorption near edge structure in metals: Relativistic Effects and Core-Hole Screening. Phys.Rev. Lett., 74, 4899.   DOI   ScienceOn
5 Oganov, A.R. and Ono, S. (2004) Theoretical and experimental evidence for a post-perovskite phase of $MgSiO_{3}$ in Earth's D'' layer. Nature, 430, 445-448.   DOI   ScienceOn
6 Payne, M.C., Teter, M.P., Allan, D.C., Arias, T.A., and Joannopoulos, J.D. (1992) Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev. Mod. Phys., 64, 1045.   DOI
7 Ross, N.L., Shu, J.F., Hazen, R.M., and Gasparik, T. (1990) High-pressure crystal-chemistry of stishovite. Am. Miner., 75, 739-747.
8 Rueff, J.-P. and Shukla, A. (2010) Inelastic x-ray scattering by electronic excitations under high pressure. Rev. Mod. Phys., 82, 847.   DOI   ScienceOn
9 Schwarz, K. (2003) DFT calculations of solids with LAPW and WIEN2k. J. Solid State Chem., 176, 319-328.   DOI   ScienceOn
10 Schwarz, K., Blaha, P., and Madsen, G.K.H. (2002) Electronic structure calculations of solids using the WIEN2k package for material sciences. Comput. Phys. Commun., 147, 71-76.   DOI   ScienceOn
11 Shim, S.H. (2008) The postperovskite transition. Annu.Rev. Earth Planet. Sci., 36, 569-599.   DOI   ScienceOn
12 Singh, D.J. and Nordstrom, L. (2006) Planewaves, pseudopotentials, and the LAPW method. Springer, New York, 134p.
13 Stixrude, L. and Karki, B. (2005) Structure and freezing of $MgSiO_{3}$ liquid in Earth's lower mantle. Science, 310, 297-299.   DOI   ScienceOn
14 McHale, J.L. (1999) Molecular Spectrscopy. Prentice Hall, New Jersey, 463p.
15 Mo, S.-D. and Ching, W.Y. (2000) Ab initio calculation of the core-hole effect in the electron energy-loss near-edge structure. Phys. Rev. B, 62, 7901.   DOI   ScienceOn
16 Murakami, M., Hirose, K., Kawamura, K., Sata, N., and Ohishi, Y. (2004) Post-perovskite phase transition in $MgSiO_{3}$. Science, 304, 855-858.   DOI
17 Lin, J.F., Fukui, H., Prendergast, D., Okuchi, T., Cai, Y.Q., Hiraoka, N., Yoo, C.S., Trave, A., Eng, P., Hu, M.Y., and Chow, P. (2007) Electronic bonding transition in compressed $SiO_{2}$ glass. Phys. Rev. B, 75.
18 Neuville, D.R., de Ligny, D., Cormier, L., Henderson, G.S., Roux, J., Flank, A.M., and Lagarde, P. (2009) The crystal and melt structure of spinel and alumina at high temperature: An in-situ XANES study at the Al and Mg K-edge. Geochim. Cosmochim. Acta., 73, 3410-3422.   DOI   ScienceOn
19 Lee, S.K., Lin, J.F., Cai, Y.Q., Hiraoka, N., Eng, P.J., Okuchi, T., Mao, H.K., Meng, Y., Hu, M.Y., Chow, P., Shu, J.F., Li, B.S., Fukui, H., Lee, B.H., Kim, H.N., and Yoo, C.S. (2008) X-ray Raman scattering study of $MgSiO_{3}$ glass at high pressure: Implication for triclustered $MgSiO_{3}$ melt in Earth's mantle. Proc. Natl. Acad. Sci. U.S.A., 105, 7925-7929.   DOI   ScienceOn
20 Levine, I.N. (2006) Quantum Chemistry. Prentice Hall, New Jersey, 739p.
21 Griffiths, D.J. (2005) Introduction to Quantum Mechanics. Prentice Hall, New Jersey, 480p.
22 Luitz, J., Maier, M., Hebert, C., Schattschneider, P., Blaha, P., Schwarz, K., and Jouffrey, B. (2001) Partial core hole screening in the Cu $L_{3}-edge$. Eur. Phys. J. B, 21, 363-367.   DOI
23 Mao, W.L., Mao, H.K., Sturhahn, W., Zhao, J.Y., Prakapenka, V.B., Meng, Y., Shu, J.F., Fei, Y.W., and Hemley, R.J. (2006) Iron-rich post-perovskite and the origin of ultralow-velocity zones. Science, 312, 564-565.   DOI   ScienceOn
24 Marx, D. and Hutter, J. (2000) Ab initio Molecular Dynamics: Theory and Implementation. Mod. Methods and Algorithms of Quantum Chem., 1, 301-449.
25 Hebert, C. (2007) Practical aspects of running the WIEN2k code for electron spectroscopy. Micron, 38, 12-28.   DOI   ScienceOn
26 Hebert, C., Luitz, J., and Schattschneider, P. (2003) Improvement of energy loss near edge structure calculation using Wien2k. Micron, 34, 219-225.   DOI   ScienceOn
27 Iitaka, T., Hirose, K., Kawamura, K., and Murakami, M. (2004) The elasticity of the $MgSiO_{3}$ post-perovskite phase in the Earth's lowermost mantle. Nature, 430, 442-445.   DOI   ScienceOn
28 Ikeno, H., Tanaka, I., Miyamae, L., Mishima, T., Adachi, H., and Ogasawara, K. (2004) First principles calculation of Fe $L_{2,3}$-edge X-ray absorption near edge structures of iron oxides. Mater. Trans., 45, 1414-1418.   DOI   ScienceOn
29 Kittel, C. (2004) Introduction to Solid State Physics. Wiley, New York, 704p.
30 Kurata, H., Hojou, K., and Uozumi, T. (1998) Cluster model calculations for the Fe $L_{2,3}$-edge fine structure of alpha$Fe_{2}O_{3}$. J. Electron Microsc., 47, 293-299.   DOI   ScienceOn
31 Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., and Luitz, J. (2010) User Guide for Wien2k 10.1. Inst. of Phys. and Theo. Chem. at Vienna Univ. of Tech., Vienna, 202p.
32 Blaha, P., Schwarz, K., Madsen, G., Kvasnicka, D., and Luitz, J. (2010) Wien2k V10.1 (An Augmented PlaneWave + Local Orbitals Program for Calculating Crystal Properties). Inst. of Phys. and Theo. Chem. at Vienna Univ. of Tech., from http://www.wien2k.at
33 Cabaret, D., Sainctavit, P., Ildefonse, P., and Flank, A.M. (1998) Full multiple scattering calculations of the X-ray absorption near edge structure at the magnesium K-edge in pyroxene. Am. Miner., 83, 300-304.   DOI
34 Carter, E.A. (2008) Challenges in modeling materials properties without experimental input. Science, 321, 800-803.   DOI   ScienceOn
35 Cottenier, S. (2002) Density Functional Theory and the family of (L)APW-methods: a step-by-step in-troduction. from http://www.wien2k.at/reg_user/textbooks
36 Tse, J.S. (2002) Ab initio molecular dynamics with density functional theory. Annu. Rev. Phys. Chem., 53, 249-290.   DOI   ScienceOn
37 de Groot, F. (2001) High resolution X-ray emission and X-ray absorption spectroscopy. Chem. Rev., 101, 1779-1808.   DOI   ScienceOn
38 Fukui, H., Kanzaki, M., Hiraoka, N., and Cai, Y.Q. (2009) X-ray Raman scattering for structural investigation of silica/silicate minerals. Phys. Chem. Miner., 36, 171-181.   DOI   ScienceOn
39 Glinnrmann, E., King, H., Schulz, T., Hahn, J., La Palaca, S., and Dacol, F. (1992) Crystal structures of the low-temperature quartz-type phases of $SiO_{2}$ and $GeO_{2}$ at elevated pressurse. Zeitschrift fur Kristallographie, 198, 177-212.   DOI
40 Ashcroft, N.W. and Mermin, N.D. (1976) Solid State Physics. Brooks Cole, New York, 848p.