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Behavior of hydrogen in wide band gap oxides (2007)
Journal Article
Xiong, K., Robertson, J., & Clark, S. (2007). Behavior of hydrogen in wide band gap oxides. Journal of Applied Physics, 102(8), Article 083710. https://doi.org/10.1063/1.2798910

The energy levels of interstitial hydrogen in various wide band gap oxides are calculated using a density function based method that does not need a band gap correction. The positive charge state has a large stabilization energy due to the formation... Read More about Behavior of hydrogen in wide band gap oxides.

Band gap and Schottky barrier heights of multiferroic BiFeO3 (2007)
Journal Article
Clark, S., & Robertson, J. (2007). Band gap and Schottky barrier heights of multiferroic BiFeO3. Applied Physics Letters, 90(13), Article 132903. https://doi.org/10.1063/1.2716868

BiFeO3 is an interesting multiferroic oxide and a potentially important Pb-free ferroelectric. However, its applications can be limited by large leakage currents. Its band gap is calculated by the density-functional based screened exchange method to... Read More about Band gap and Schottky barrier heights of multiferroic BiFeO3.

Non-local density functional description of poly-para-phenylene vinylene (2007)
Journal Article
Zheng, G., Clark, S., Brand, S., & Abram, R. (2007). Non-local density functional description of poly-para-phenylene vinylene. Chinese Physics Letters, 24(3), 807-810. https://doi.org/10.1088/0256-307x/24/3/061

A fully non-local exchange-correlation formalism within the framework of density functional theory, known as the weighted density approximation (WDA), has been applied to the conjugated polymer poly-para-phenylene vinylene (PPV) and is shown to lead... Read More about Non-local density functional description of poly-para-phenylene vinylene.

Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene (2007)
Journal Article
Robbins, A., Ng, W., Jochym, D., Keal, T., Clark, S., Tozer, D., & Hodgkinson, P. (2007). Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene. Physical Chemistry Chemical Physics, 9(19), 2389-2396. https://doi.org/10.1039/b701291h

Advances in solid-state NMR methodology and computational chemistry are applied to the 19F NMR of solid octafluoronaphthalene. It is demonstrated experimentally, and confirmed by density functional theory (DFT) calculations, that the spectral resolut... Read More about Combining insights from solid-state NMR and first principles calculation: applications to the ¹⁹F NMR of octafluoronaphthalene.

Condensed phase ionic polarizabilities from plane wave density functional theory calculations (2006)
Journal Article
Heaton, R. J., Madden, P. A., Clark, S. J., & Jahn, S. (2006). Condensed phase ionic polarizabilities from plane wave density functional theory calculations. The Journal of Chemical Physics, 125(14), Article 144104. https://doi.org/10.1063/1.2357151

A method is presented to allow the calculation of the dipole polarizabilities of ions and molecules in a condensed-phase coordination environment. These values will be useful for understanding the optical properties of materials and for developing si... Read More about Condensed phase ionic polarizabilities from plane wave density functional theory calculations.

Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination (2006)
Journal Article
Zheng, G., Clark, S., Brand, S., & Abram, R. (2006). Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination. Physical review B, 74(16), https://doi.org/10.1103/physrevb.74.165210

First-principles density functional studies of the dynamical properties of the conjugated polymers polyaniline and poly(p-pyridyl vinyline) are presented in this work. We have employed linear response within density functional perturbation theory, as... Read More about Lattice dynamics of polyaniline and poly(p-pyridyl vinyline): First-principles determination.