Programme

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Tuesday - 9th January 2024

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      12:30-13:00 : Arrival with tea/coffee - Hub Cafe

      13:00-13:15 : Welcome and Introduction 

      13:15-13:45 : Modelling of point defects in materials: Achievements, challenges and prospects - R. Catlow

      13:45-14:05 : Excited states of charged defects in 2D semiconductors - J. Lischner

      14:05-14:25 : Recent Advances in Py-Chemshell for modelling Hetero and Homogeneous Catalysis - Y. Lu

      14:25-15:25 : General discussion

      15:25-15:55 : Tea/coffee - Hub Cafe

      15:55-16:15 : Understanding the electronic properties and mechanisms of formation of 1D defects observed in 2D MoS - D. Kieczka

      16:15-16:35 : Relativistic electronic structure and photovoltaic performance of K2CsSb - R. Wu

      16:35-16:55 : Defect-limited efficiency of chalcogenide solar cells - X. Wang

      16:55-17:15 : Assigning the origin of unusually stable cation vacancies in II-VI semiconducting systems - S. Aggarwal

      17:15-17:35 : Theoretical Investigations on Point Defects in BaSnO3 Using a Mott-Littleton Method - Z. Xu

      18:00-20:00 : Poster Session (with drinks and food) - Management School Lecture Theatre 19

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Wednesday - 10th January 2024

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      09:00-09:20 : Atomistic simulation of defects in polycrystalline copper - V. Fotopoulos

      09:20-09:40 : The role of point defects in self-passivating alloys for fusion reactors - R. Kerr

      09:40-10:00 : Investigation of unintentional impurity related defect aggregation within bulk 4H-SiC - N. Smith

      10:00-10:20 : Defect formation and many-particle dynamics in Li/Na battery materials: A molecular dynamics investigation - S. Leoni

      10:20-11:20 : General discussion

      11:20-11:50 : Tea/coffee - West Pavilion Foyer

      11:50-12:20 : Point defect modelling using the Defect Analysis Package - S. Murphy

      12:20-12:40 : doped & ShakeNBreak: python packages for solid-state defect calculations and structure-searching - S. Kavanagh

      12:40-13:40 : Lunch - West Pavilion Foyer

      13:40-14:00 : Developing standardised modelling of workflows for the QM/MM simulation of metal oxides - O. van Vuren

      14:00-14:20 : Accurate modelling of n-type doped TiO2 polymorphs using DFT+U correction with occupation matrix control - A. Chaudhari

      14:20-14:40 : Computational methods for the prediction of vibrational spectra of oxygen related defects in ZnO - J. Guan

      14:40-15:00 : Disorder in ceria: Insights from Embedded Cluster and Supercell Calculations - X. Zhang

      15:00-15:30 : Tea/coffee West Pavilion Foyer

      15:30-15:50 : Unbiased Monte-Carlo approach to study of discharging in MnO2 Ramsdellite - W. Jee

      15:50-16:50 : General discussion

      16:50-17:10 : Modelling solid defects and impurities beyond the dilute limit with grand-canonical configurational ensembles - R. Grau-Crespo

      17:10-17:30 : Computer modelling of double doped SrAl2O4 for phosphor applications - R. Jackson

      19:00-22:00 : Conference Dinner - The Marketplace (see campus map)

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Thursday - 11th January 2024

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      09:00-09:20 : Verifying the defect chemistry of PuO2 - R. Bedford

      09:20-09:40 : Modelling of oxygen deficiency in amorphous alumina - J. Strand

      09:40-10:00 : Frenkel pair formation in Ta2O5 for ReRAM devices - T. Cobos Freire

      10:00-10:20 : Computational prediction of an n-type transparent conducting oxide: F-doped Sb2O5 - K. Li

      10:20-10:50 : Tea/coffee - Hub Cafe

      10:50-11:10 : Identifying configurations and migration paths of oxygen interstitial defects in beta-Ga2O3 - C. Kaewmeechai

      11:10-12:00 : General discussion

      12:00-13:00 : Lunch - Hub Cafe

      13:30-14:30 : Castle Tour

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Posters

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      1 : Defect creation by radiation damage in YBa2Cu3O7 high temperature superconductors - A. Dickson,

      2 : The influence of electron-phonon coupling on the formation and distribution of defects during cascades - A. Rojano

      3 : Origin of n-type conductivity of polycation compound Mg2SnN2 and polyanion compound Zn2NBr in wurtzite phase - D. Han

      4 : The Reactivity of Hexagonal Boron Nitride Defects - A. Payne

      5 : Defect Processes in Hexagonal Boron Nitride for Application in Quantum Technologies - P. Filippatos 

      6 : Computational modelling of uranium incorporation into goethite (α-FeOOH) - C. Hatton

      7 : Impact of Sulfur Vacancy on Confined Water Between SiO2 and WS2 - K. Milton

      8 : A Study of Hydroxyl Nests in Zeolites - A. Desmoutier

      9 : A DFT study on energy storage applications and phase transition analysis of Prussian blue analogues (PBAs) - M. Li