Outputs (4)

Nature of the electronic band gap in lanthanide oxides (2013)
Journal Article
Gillen, R., Clark, S., & Robertson, J. (2013). Nature of the electronic band gap in lanthanide oxides. Physical review B, 87(12), Article 125116. https://doi.org/10.1103/physrevb.87.125116

Accurate electronic structures of the technologically important lanthanide/rare-earth sesquioxides (Ln2O3, with Ln=La,⋯,Lu) and CeO2 have been calculated using hybrid density functionals HSE03, HSE06, and screened exchange (sX-LDA). We find that thes... Read More about Nature of the electronic band gap in lanthanide oxides.

DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV (2013)
Journal Article
Whale, T. F., Clark, S. J., Finney, J. L., & Salzmann, C. G. (2013). DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV. Journal of Raman Spectroscopy, 44(2), 290-298. https://doi.org/10.1002/jrs.4170

The vibrational spectra of the condensed phases of water often show broad and strongly overlapping spectral features which can make spectroscopic interpretations and peak assignments difficult. The Raman spectra of hydrogen-ordered H2O and D2O ice XV... Read More about DFT-assisted interpretation of the Raman spectra of hydrogen-ordered ice XV.

Structural Characterization and Physical Properties of the New Transition Metal Oxyselenide La2O2ZnSe2 (2013)
Journal Article
Tuxworth, A. J., McCabe, E. E., Free, D. G., Clark, S. J., & Evans, J. S. (2013). Structural Characterization and Physical Properties of the New Transition Metal Oxyselenide La2O2ZnSe2. Inorganic Chemistry, 52(4), 2078-2085. https://doi.org/10.1021/ic302484x

La2O2ZnSe2 adopts an unusual cation-ordered LaCuOS-related structure with both stripe- and checkerboard-ordered regions. Its structure has been determined using the symmetry mode approach. Optical measurements indicate that it is a wide band gap semi... Read More about Structural Characterization and Physical Properties of the New Transition Metal Oxyselenide La2O2ZnSe2.

DFT+U investigation of the catalytic properties of ferruginous clay (2013)
Journal Article
Geatches, D. L., Clark, S. J., & Greenwell, H. C. (2013). DFT+U investigation of the catalytic properties of ferruginous clay. American Mineralogist, 98(1), 132-140. https://doi.org/10.2138/am.2013.4204

The formation of fossil oil within clay minerals i.e., mineral-catalyzed decarboxylation, is a mechanism awaiting a thorough chemical explanation. To contribute to such an explanation, the study presented here investigates this mechanism at the level... Read More about DFT+U investigation of the catalytic properties of ferruginous clay.