Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study (2022)
Journal Article
Santos, A., Bispo, G., Freire, E., Macedo, Z., Jackson, R., & Valerio, M. (2022). Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study. Physica Scripta, https://doi.org/10.1088/1402-4896/aca228

The objective of the present work is to investigate the possibilities for extrinsic defects in the three cadmium silicate matrices, CdSiO3, Cd2SiO4 and Cd3SiO5 and understand the final geometry of the most energetically favourable defects, which are... Read More about Effect of trivalent rare earth doping in cadmium silicates hosts: a theoretical study.

Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach (2022)
Journal Article
Bispo, G., Nascimento, D., Santana, L., Ferreira, G., Macedo, Z., Lima, H., …Valerio, M. (2022). Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach. Physica B: Condensed Matter, 1-9. https://doi.org/10.1016/j.physb.2022.414049

Lanthanide-doped MgB4O7 is a potential dosimetric material due to its thermoluminescence (TL) and optically stimulated luminescence (OSL) properties. These properties have been largely reported, but there are few theoretical studies dedicated to unde... Read More about Defects in MgB4O7 (pure and doped with lanthanides): A case study using a computational modelling approach.

Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors (2021)
Journal Article
Rezende, M. D. S., Valerio, M., Araujo, R., Jackson, R., dos Santos Mattos, E., & dos Santos Junior, B. (2021). Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors. Journal of Luminescence, 1-5. https://doi.org/10.1016/j.jlumin.2021.118011

Computational and experimental methodology is employed to study optical properties in Eu-doped BaAl2O4 phosphors. The symmetry and detailed geometry of the Eu-dopant site, predicted by atomistic simulation, are used to calculate the crystal field par... Read More about Optical spectroscopy study of Eu-doped ions in BaAl2O4 phosphors.

Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts (2021)
Journal Article
Vaz Freire, E., de Sales Santos, A., da Cunha Bispo, G., Macedo, Z., Gomes, M., Giroldo Valerio, M., & Jackson, R. (2021). Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts. Journal of Alloys and Compounds, https://doi.org/10.1016/j.jallcom.2020.157580

Cadmium silicates, mainly the CdSiO3 phase, are interesting materials due to their persistent and intrinsic luminescence, making them possible candidates for a number of applications. Although many of the luminescence properties of these materials ar... Read More about Intrinsic defects and non-stoichiometry in undoped cadmium silicate hosts.

Editorial: Recent Progress in Lithium Niobate (2020)
Journal Article
Jackson, R. (2020). Editorial: Recent Progress in Lithium Niobate. Crystals, https://doi.org/10.3390/cryst10090780

This special issue features eight papers which cover the recent developments in research on lithium niobate. Papers are divided into three groups based on their topic.

Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders (2020)
Journal Article
Jackson. (2020). Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders. Journal of Alloys and Compounds, 153306 - 153306. https://doi.org/10.1016/j.jallcom.2019.153306

Near-infrared emission in the 885–915?nm region was observed for two distinct Nd3+ centres that co-exist in hexagonal wurtzite ZnO:1?mol%Nd3+:10?mol%Li+ powders. The powder samples were prepared by sintering in air at 950?°C and the emission, attribu... Read More about Site-selective laser spectroscopy and defect configurations of the Nd3+-Li+ centres in ZnO powders.

Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy (2019)
Journal Article
Jackson. (2019). Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy. Optical Materials, 212-216. https://doi.org/10.1016/j.optmat.2019.04.036

Ln-doped CaYAl3O7 (CYAM) has several applications due to its optical properties. This crystal matrix belongs to the melilite family, where Ca2+/Y3+ ions are randomly distributed at the same crystallographic site keeping a composition ratio of 1:1. Th... Read More about Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy.

A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors (2018)
Journal Article
Jackson. (2018). A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors. Optical Materials, 328 - 332. https://doi.org/10.1016/j.optmat.2018.06.039

Computational and experimental methods are employed to study the optical properties of Dy-doped BaAl2O4 matrix. Atomistic modelling is used to make predictions of Dy doping sites and charge compensation schemes. The symmetry predicts from atomistic m... Read More about A computational and spectroscopic study of Dy3+ doped BaAl2O4 phosphors.

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.

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.

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..