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Computer modelling of hafnium doping in lithium niobate (2018)
Journal Article
Jackson, R., Valerio, M., & Araujo, R. (2018). Computer modelling of hafnium doping in lithium niobate. Crystals, 123. https://doi.org/10.3390/cryst8030123

Lithium niobate, LiNbO3, is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Doping LiNbO3 with hafnium, Hf has been shown to improve the resistance of the material to o... Read More about Computer modelling of hafnium doping in lithium niobate.

Computer modelling of double doped SrAl2O4 for phosphor applications (2017)
Journal Article
Jackson, R. A., Kavanagh, L. A., & Snelgrove, R. A. (2017). Computer modelling of double doped SrAl2O4 for phosphor applications. IOP Conference Series: Materials Science and Engineering, 169, Article 012004. https://doi.org/10.1088/1757-899x/169/1/012004

This paper describes a modelling study of SrAl2O4, which has applications as a phosphor material when doped with Eu2+ and Dy3+ ions. The procedure for modelling the pure and doped material is described and then results are presented for the single an... Read More about Computer modelling of double doped SrAl2O4 for phosphor applications.

On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores (2016)
Journal Article
Jeffery, A., Gertisser, R., Jackson, R., O'Driscoll, B., & Kronz, A. (2016). On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores. Mineralogical Magazine, 547-565. https://doi.org/10.1180/minmag.2016.080.018

The rare potassium zirconium silicate dalyite has been identified for the first time on Terceira, Azores, within syenitic ejecta of the Caldeira-Castelinho Ignimbrite Formation. New quantitative analyses of this dalyite were combined with the small n... Read More about On the compositional variability of dalyite, K2ZrSi6O15: a new occurrence from Terceira, Azores.

Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20 (2016)
Journal Article
Jackson. (2016). Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20. Journal of Solid State Chemistry, 210 -216. https://doi.org/10.1016/j.jssc.2016.03.029

This work reports an investigation of the valence and site occupancy of Mn dopants in Bi12TiO20 (BTO: Mn) host using X-ray Absorption (XAS) and atomistic simulation techniques based on energy minimisation. X-ray Absorption Near Edge Structure (XANES)... Read More about Atomistic simulation and XAS investigation of Mn induced defects in Bi12 TiO20.

Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study (2015)
Journal Article
Jackson. (2015). Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study. Optical Materials, 105 - 109. https://doi.org/10.1016/j.optmat.2015.07.032

This paper describes a computational study of extrinsic defect and optical properties of SrAl12O19 induced by trivalent rare earth dopants. Solution energies for a range of possible doping mechanisms are calculated, and predictions made of doping sit... Read More about Optical properties of Pr and Eu-doped SrAl12O19: A theoretical study.

Modelling the concentration dependence of doping in optical materials (2015)
Journal Article
Jackson. (2015). Modelling the concentration dependence of doping in optical materials. IOP Conference Series: Materials Science and Engineering, https://doi.org/10.1088/1757-899X/80/1/012010

As well as understanding the location of dopants in optical materials, it is also important to understand how much dopant can be added to a given material. A method for calculating the maximum concentration of dopants has been developed, and applied... Read More about Modelling the concentration dependence of doping in optical materials.

Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres (2015)
Journal Article
Jackson. (2015). Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres. Materials Research Bulletin, 348 -351. https://doi.org/10.1016/j.materresbull.2014.10.054

The effect of different gas atmospheres such as H2(g), synthetic air, carbon monoxide (CO) and nitrogen (N2) on the Eu3+ ? Eu2+ reduction process during the synthesis of Eu-doped BaAl2O4 was studied using synchrotron radiation. The Eu3+ ? Eu2+ reduct... Read More about Study of Eu3+ -> Eu2+ reduction in BaAl2O4:Eu prepared in different gas atmospheres.

Computer simulation of metal co-doping in lithium niobate (2014)
Journal Article
Araujo, R. M., Valerio, M. E. G., & Jackson, R. A. (2014). Computer simulation of metal co-doping in lithium niobate. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, 470(2171), Article 20140406. https://doi.org/10.1098/rspa.2014.0406

Lithium niobate, LiNbO3, is an important technological material with good electro-optic, acousto-optic, elasto-optic, piezoelectric and nonlinear properties. Computer modelling provides a useful means of determining the properties of the material, in... Read More about Computer simulation of metal co-doping in lithium niobate.

Tantalum and niobium diffusion in single crystalline lithium niobate (2014)
Journal Article
Fielitz, P., Borchardt, G., Ganschow, S., Bertram, R., Jackson, R., Fritze, H., & Becker, K. (2014). Tantalum and niobium diffusion in single crystalline lithium niobate. Solid State Ionics, 259, 14-20. https://doi.org/10.1016/j.ssi.2014.02.005

LiNbO3 and LiTaO3 are isomorphous and Nb and Ta have the same valence electron configuration and the same ionic radii. This suggests the use of Ta as a tracer to probe the self-diffusion of Nb in LiNbO3. The diffusion system consisted of a 20 nm laye... Read More about Tantalum and niobium diffusion in single crystalline lithium niobate.

229Thorium-doped calcium fluoride for nuclear laser spectroscopy. (2014)
Journal Article
Jackson. (2014). 229Thorium-doped calcium fluoride for nuclear laser spectroscopy. Journal of Physics: Condensed Matter, 105402 -105402. https://doi.org/10.1088/0953-8984/26/10/105402

The (229)thorium isotope presents an extremely low-energy isomer state of the nucleus which is expected around 7.8 eV, in the vacuum ultraviolet (VUV) regime. This unique system may bridge between atomic and nuclear physics, enabling coherent manipul... Read More about 229Thorium-doped calcium fluoride for nuclear laser spectroscopy..

Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties (2014)
Journal Article
Read, M. S., Walker, S. R., & Jackson, R. A. (2014). Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties. Journal of Nuclear Materials, 448(1-3), 20-25. https://doi.org/10.1016/j.jnucmat.2014.01.020

A new potential has been derived for plutonium dioxide and used to calculate its lattice and defect properties. The Pu4+ ⋯ O2− potential is obtained via a combination of empirical fitting to crystal structural data and parametric fitting to additiona... Read More about Derivation of enhanced potentials for plutonium dioxide and the calculation of lattice and intrinsic defect properties.

Modelling rare‐earth doped BaMgF 4 : a potential laser material (2013)
Journal Article
Littleford, T. E., Jackson, R. A., & Read, M. S. D. (2013). Modelling rare‐earth doped BaMgF 4 : a potential laser material. physica status solidi (c), 10(2), 153-155. https://doi.org/10.1002/pssc.201200455

Solid-state optical materials are a continuing field of study that has many important applications including lasers. BaMgF4 is one material has been studied in detail however, no studies into the surface properties or crystal morphology have been car... Read More about Modelling rare‐earth doped BaMgF 4 : a potential laser material.

An atomistic simulation study of the effect of dopants on the morphology of YLiF 4 (2013)
Journal Article
Littleford, T. E., Jackson, R. A., & Read, M. S. D. (2013). An atomistic simulation study of the effect of dopants on the morphology of YLiF 4. physica status solidi (c), 10(2), 156-159. https://doi.org/10.1002/pssc.201200456

Solid-state optical materials are a continuing field of study that has many important applications including lasers. YLiF4 is one material has been studied in detail however, no studies into the surface properties or crystal morphology have been carr... Read More about An atomistic simulation study of the effect of dopants on the morphology of YLiF 4.

Computer modelling of undoped and Eu 3+ ‐doped LiLa(WO 4 ) 2 (2012)
Journal Article
Amaral, J. B., de Moraes, J. R., Baldochi, S. L., Jackson, R. A., & Valerio, M. E. G. (2013). Computer modelling of undoped and Eu 3+ ‐doped LiLa(WO 4 ) 2. physica status solidi (c), 10(2), 165-167. https://doi.org/10.1002/pssc.201200510

In this work, computer modelling of the undoped and Eu3+-doped LiLa(WO4)2 structure was successfully achieved by energy minimization and mean field theory. The results were compared with experimental data previously published and are in good agreemen... Read More about Computer modelling of undoped and Eu 3+ ‐doped LiLa(WO 4 ) 2.

Atomistic modelling of actinide oxides for nuclear fuel applications (2012)
Journal Article
Walker, S. R., Jackson, R. A., & Read, M. S. D. (2013). Atomistic modelling of actinide oxides for nuclear fuel applications. physica status solidi (c), 10(2), 197-201. https://doi.org/10.1002/pssc.201200513

Atomistic computer simulations were performed for the actinide oxides (UO2, PuO2 and MOX) in the temperature range 300 K-2000 K, in order to elucidate the physical and defect properties of these nuclear fuel materials. Parameterised cation-anion Buck... Read More about Atomistic modelling of actinide oxides for nuclear fuel applications.

Optical spectroscopy of an atomic nucleus: Progress toward direct observation of the 229Th isomer transition (2011)
Journal Article
Hehlen, M. P., Greco, R. R., Rellergert, W. G., Sullivan, S. T., DeMille, D., Jackson, R. A., Hudson, E. R., & Torgerson, J. R. (2013). Optical spectroscopy of an atomic nucleus: Progress toward direct observation of the 229Th isomer transition. Journal of Luminescence, 133, 91-95. https://doi.org/10.1016/j.jlumin.2011.09.037

The nucleus of the thorium-229 isotope possesses a first excited nuclear state (229mTh) at an exceptionally low energy of 7.8±0.5 eV above the nuclear ground state (229gTh), as determined by earlier indirect measurements. This is the only nuclear exc... Read More about Optical spectroscopy of an atomic nucleus: Progress toward direct observation of the 229Th isomer transition.