Molecular orbital study on the onset of the pressure-induced transformations of the metastably compressed germanates

Hattori, Takanori; Mimaki, J.; Yamanaka, T.

doi:10.1007/s00269-001-0230-6

Cited by 2 publications

(1 citation statement)

References 18 publications

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“…Moreover the whole XANES manifolds of the two crystal phases significantly differ to each other. Although in the last decade a number of experimental and theoretical studies have shed light on the properties of this material, [3][4][5][6][7][8][9][10][11][12][13][14] the relationship between XANES spectra, crystallographic and electronic structure of GeO 2 polymorphs is still to be definitely assessed.…”

Section: Introductionmentioning

confidence: 99%

Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

Bertini

Ghigna

Scavini

et al. 2003

Phys. Chem. Chem. Phys.

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The electronic properties of two room temperature persistent phases of germanium dioxide have been studied by means of experimental and theoretical techniques. We collected the Ge-K edge XANES spectra of these materials at the GILDA beamline of ESRF. The density of states of the two crystal phases, obtained from fully periodic Hartree-Fock and density functional calculations, is taken as the reference term to rationalise and assign the manifolds of the XANES spectra. Although this scheme requires a number of severe approximations, we obtained a good overall agreement between experiment and theory. The topological analysis of the theoretical electron density distribution in the crystals gave further information regarding the electronic properties of germanium dioxide. Experimental detailsCommercial q-GeO 2 (Aldrich, 99.998%) was used as such; r-GeO 2 was obtained by heating q-GeO 2 at 750 for 700 h.

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Section: Introductionmentioning

confidence: 99%

Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

Bertini

Ghigna

Scavini

et al. 2003

Phys. Chem. Chem. Phys.

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Bonded interactions and the crystal chemistry of minerals: a review

Gibbs¹,

Downs²,

Cox³

et al. 2008

Zeitschrift Für Kristallographie - Crystalline Materials

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Connections established during last century between bond length, radii, bond strength, bond valence and crystal and molecular chemistry are briefly reviewed followed by a survey of the physical properties of the electron density distributions for a variety of minerals and representative molecules, recently generated with first-principles local energy density quantum mechanical methods. The structures for several minerals, geometry-optimized at zero pressure and at a variety of pressures were found to agree with the experimental structures within a few percent. The experimental Si–O bond lengths and the Si–O–Si angle, the Si–O bond energy and the bond critical point properties for crystal quartz are comparable with those calculated for the H

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Molecular orbital study on the onset of the pressure-induced transformations of the metastably compressed germanates

Cited by 2 publications

References 18 publications

Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

Germanium K edge in GeO2 polymorphs. Correlation between local coordination and electronic structure of germanium

Bonded interactions and the crystal chemistry of minerals: a review

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