Publications by Dr Mark Rayson - ePrints

Browsing publications by Dr Mark Rayson.

Newcastle Authors	Title	Year
Professor Jon Goss Ruairi Lowery Professor Patrick Briddon Dr Mark Rayson	Density functional theory study of Al, Ga and In impurities in diamond	2024
Dr Modhi Alshahrani Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson Dr Chloe Peaker et al.	Density functional theory study of iron defects in diamond	2024
James Beattie Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	Structure and electron affinity of the 4H-SiC (0001) surfaces: A methodological approach for polar systems	2021
Claire Meara Dr Mark Rayson Professor Patrick Briddon Professor Jon Goss	A computational study of nanodiamond surface radicals and nitrogen-vacancy charge fluctuations	2020
Claire Meara Dr Mark Rayson Professor Patrick Briddon Professor Jon Goss	Density functional investigation of boron incorporation in silicon-vacancy complexes.	2020
Claire Meara Dr Mark Rayson Professor Patrick Briddon Professor Jon Goss	Doubly charged silicon vacancy center, Si-N complexes, and photochromism in N and Si codoped diamond	2020
James Beattie Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	Structure and electron affinity of (1 1 2¯ 0)–X 4H–SiC surface	2020
Claire Meara Dr Mark Rayson Professor Patrick Briddon Professor Jon Goss	Density functional theory study on magnetically detecting positively charged nitrogen-vacancy center in diamond	2019
James Beattie Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	Electron-affinity and surface-stability of aluminium-oxide terminated diamond surfaces	2019
Hind Alsnani Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson Dr Alton Horsfall et al.	First Principles Study of the Stability and Diffusion Mechanism of a Carbon Vacancy in the Vicinity of a SiO₂/4H–SiC Interface	2019
James Beattie Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	Silicon and germanium terminated (0 0 1)-(2 x 1) diamond surface	2019
Dr Mark Rayson Professor Patrick Briddon	Determining addition pathways and stable isomers for CF₃ functionalization of endohedral Gd@C₆₀	2018
Professor Patrick Briddon Dr Mark Rayson	Spin density distributions on graphene clusters and ribbons with carbene-like active sites	2018
Meaad Al-Hadidi Professor Jon Goss Raied Al-Hamadany Professor Patrick Briddon Dr Mark Rayson et al.	Ab initio calculations of carbon impurities in ferroelectric lead titanate	2017
Dr Mark Rayson	Clustering/anticlustering effects on the GeSi Raman spectra at moderate (Ge,Si) contents: Percolation scheme vs. ab initio calculations	2017
Meaad Al-Hadidi Professor Jon Goss Oras Al-Ani Professor Patrick Briddon Dr Mark Rayson et al.	Density functional calculations of carbon substituting for Zr in barium zirconate	2017
Oras Al-Ani Professor Jon Goss Meaad Al-Hadidi Professor Patrick Briddon Dr Mark Rayson et al.	Impact of grain boundary structures on trapping iron	2017
Professor Patrick Briddon Dr Mark Rayson	Interlayer vacancy defects in AA-stacked bilayer graphene: Density functional theory predictions	2017
Oras Al-Ani Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson Emeritus Professor Nick Cowern et al.	Interstitial Fe-pairs in silicon	2017
Oras Al-Ani Professor Jon Goss Meaad Al-Hadidi Professor Patrick Briddon Dr Mark Rayson et al.	Voids in silicon as a sink for interstitial iron: A density functional study	2017
Oras Al-Ani Professor Jon Goss Professor Nick Cowern Professor Patrick Briddon Meaad Al-Hadidi et al.	A density functional study of iron segregation at ISFs and Sigma-5-(001) GBs in mc-Si	2016
Chloe Peaker Mohammed Atumi Professor Jon Goss Professor Patrick Briddon Dr Alton Horsfall et al.	Assignment of ¹³C hyperfine interactions in the P1-center in diamond	2016
Meaad Al-Hadidi Professor Jon Goss Professor Patrick Briddon Raied Al-Hamadany Mariam Ahmed et al.	Association of oxygen vacancies with carbon impurity in strontium titanate: first principles calculations	2016
Dr Mark Rayson Professor Patrick Briddon	Core properties and mobility of the basal screw dislocation in wurtzite GaN: a density functional theory study	2016
Dr Mark Rayson Professor Patrick Briddon	Cyclotetrahalo-p-phenylenes: simulations of halogen substituted cycloparaphenylenes and their interaction with C-60	2016
Professor Patrick Briddon Dr Mark Rayson	Effect of functionalization and charging on resonance energy and radial breathing modes of metallic carbon nanotubes	2016
Meaad Al-Hadidi Professor Jon Goss Professor Patrick Briddon Raied Al-Hamadany Mariam Ahmed et al.	First-principles investigation of carbon substitution for lead in ferroelectric lead titanate	2016
Oras Al-Ani Dr Ahmed Sabaawi Professor Jon Goss Professor Nick Cowern Professor Patrick Briddon et al.	Investigation into efficiency-limiting defects in mc-Si solar cells	2016
Mohd Rashid Amit Tiwari Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon et al.	Surface-state dependent optical properties of OH-, F-, and H-terminated 4H-SiC quantum dots	2016
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Buckling of reconstruction elements of the edges of triple steps on vicinal Si(111) surfaces	2015
Meaad Al-Hadidi Professor Jon Goss Professor Patrick Briddon Raied Al-Hamadany Mariam Ahmed et al.	Carbon impurities in SrTiO₃ from first principles	2015
Meaad Al-Hadidi Professor Jon Goss Professor Patrick Briddon Raied Al-Hamadany Mariam Ahmed et al.	Density functional simulation of carbon at the titanium site in perovskite barium titanate	2015
Chloe Peaker Professor Jon Goss Professor Patrick Briddon Dr Alton Horsfall Dr Mark Rayson et al.	Di-nitrogen-vacancy-hydrogen defects in diamond: a computational study	2015
Dr Mark Rayson Professor Patrick Briddon	On the validity of empirical potentials for simulating radiation damage in graphite: a benchmark	2015
Dr Mark Rayson Professor Patrick Briddon	Predicting experimentally stable allotropes: Instability of penta-graphene	2015
Dr Mark Rayson Professor Patrick Briddon	Structural and electronic properties of GaN nanowires with embedded InxGa1-_xN nanodisks	2015
Chloe Peaker Professor Jon Goss Professor Patrick Briddon Dr Alton Horsfall Dr Mark Rayson et al.	The vacancy-hydrogen defect in diamond: A computational study	2015
Dr Amit Tiwari Neal Wood Professor Patrick Briddon Professor Jon Goss Dr Mark Rayson et al.	Tuning Optoelectronic Properties of 4H-SiC QDs Using-H,-OH and-F Surface Functionalisation	2015
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Hydrogen passivation of titanium impurities in silicon: Effect of doping conditions	2014
Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson	Identification of the structure of the 3107 cm^-1 H-related defect in diamond	2014
Dr Mark Rayson Professor Patrick Briddon	Interlayer vacancy diffusion and coalescence in graphite	2014
Dr Mark Rayson Professor Patrick Briddon	Resonant Electronic Coupling Enabled by Small Molecules in Nanocrystal Solids	2014
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Static and dynamic buckling of reconstructions at triple steps on Si(111) surfaces	2014
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Dr Alton Horsfall Professor Nick Wright et al.	Unexpected change in the electron affinity of diamond caused by the ultra-thin transition metal oxide films	2014
Professor Patrick Briddon Dr Mark Rayson	Vacancy diffusion and coalescence in graphene directed by defect strain fields	2014
Mohammed Atumi Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson	Atomistic modeling of the polarization of nitrogen centers in diamond due to growth surface orientation	2013
Philipp Wagner Dr Mark Rayson Professor Patrick Briddon	Band Gap Engineering via Edge-Functionalization of Graphene Nanoribbons	2013
Mohammed Atumi Professor Jon Goss Professor Patrick Briddon Fadil Shrif Dr Mark Rayson et al.	Hyperfine interactions at nitrogen interstitial defects in diamond	2013
Raied Al-Hamadany Professor Jon Goss Professor Patrick Briddon Professor Anthony O'Neill Dr Mark Rayson et al.	Impact of tensile strain on the oxygen vacancy migration in SrTiO₃: Density functional theory calculations	2013
Dr Alexandra Carvalho Dr Mark Rayson Professor Patrick Briddon	Increased Electronic Coupling in Silicon Nanocrystal Networks Doped with F₄-TCNQ	2013
Raied Al-Hamadany Professor Jon Goss Professor Patrick Briddon Meaad Al-Hadidi Professor Anthony O'Neill et al.	Oxygen vacancy migration in compressively strained SrTiO3	2013
Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Transition metal oxide-diamond interfaces for electron emission applications	2013
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Ultra thin transition metal oxide coatings on diamond for thermionic applications	2013
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Bromine functionalisation of diamond: An ab initio study	2012
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Effect of different surface coverages of transition metals on the electronic and structural properties of diamond	2012
Dr Alexandra Carvalho Dr Mark Rayson Professor Patrick Briddon	Effect of Oxidation on the Doping of Silicon Nanocrystals with Group III and Group V Elements	2012
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Electronic and dynamical properties of the silicon trivacancy	2012
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Electronic and structural properties of diamond (001) surfaces terminated by selected transition metals	2012
Dr Alexandra Carvalho Dr Mark Rayson Professor Patrick Briddon	Electronic properties, doping, and defects in chlorinated silicon nanocrystals	2012
Professor Jon Goss Dr Amit Tiwari Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	First-principles studies of the effect of (001) surface terminations on the electronic properties of the negatively charged nitrogen-vacancy defect in diamond	2012
Dr Mark Rayson Professor Jon Goss Professor Patrick Briddon	First-principles study of hydrogen and fluorine intercalation into graphene-SiC(0001) interface	2012
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Light induced degradation in B doped Cz-Si solar cells	2012
Dr Mark Rayson Professor Patrick Briddon	Mass transport in porous media from first principles: An experimental and theoretical study	2012
Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Reconfigurations and diffusion of trivacancy in silicon	2012
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Thermodynamic stability and electronic properties of F- and Cl-terminated diamond	2012
Professor Patrick Briddon Dr Mark Rayson	Accurate Kohn-Sham DFT with the speed of tight binding: Current techniques and future directions in materials modelling	2011
Dr Amit Tiwari Professor Jon Goss Professor Patrick Briddon Professor Nick Wright Dr Alton Horsfall et al.	Calculated electron affinity and stability of halogen-terminated diamond	2011
Dr Alexandra Carvalho Dr Jose Coutinho Dr Mark Rayson Professor Patrick Briddon	Electronic structure modification of Si nanocrystals with F-4-TCNQ	2011
Philipp Wagner Professor Patrick Briddon Dr Mark Rayson	Low-Energy Termination of Graphene Edges via the Formation of Narrow Nanotubes	2011
Dr Jose Coutinho Dr Alexandra Carvalho Dr Mark Rayson Professor Patrick Briddon	Tin-vacancy complex in germanium	2011
Dr Mark Rayson Professor Patrick Briddon	Highly efficient method for Kohn-Sham density functional calculations of 500-10 000 atom systems	2009
Dr Mark Rayson Professor Patrick Briddon	Highly efficient method for Kohn-Sham density functional calculations of 500-10000 atom systems	2009
Dr Mark Rayson Professor Patrick Briddon	First principles method for the calculation of zero-field splitting tensors in periodic systems	2008
Dr Mark Rayson Professor Patrick Briddon	Rapid iterative method for electronic-structure eigenproblems using localised basis functions	2008
Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	Metastable Frenkel pairs and the W11-W14 electron paramagnetic resonance centers in diamond	2007
Dr Michael Shaw Professor Patrick Briddon Professor Jon Goss Dr Mark Rayson	Erratum: Importance of Quantum Tunneling in Vacancy-Hydrogen Complexes in Diamond	2005
Professor Patrick Briddon Professor Jon Goss Dr Mark Rayson	Importance of quantum tunneling in vacancy-hydrogen complexes in diamond	2005
Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson	Vacancy-impurity complexes and limitations for implantation doping of diamond	2005
Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson	Vacancy-impurity complexes and limitations for implantation doping of diamond	2005
Dr Mark Rayson Professor Jon Goss Professor Patrick Briddon	First principles calculation of zero-field splitting tensors	2003
Professor Jon Goss Dr Mark Rayson Professor Patrick Briddon	First Principles Study of the Self-Interstitial Defect in Diamond	2001
Professor Jon Goss Professor Patrick Briddon Dr Mark Rayson	Self-interstitial aggregation in diamond	2001
Dr Mark Rayson	Global positioning technologies provide essential exploration tool	1999