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Atomistic Simulation @ Cambridge

Department of Materials Science & Metallurgy
 
Read more at: Enhanced Visible Light Absorption for Lead-free Double Perovskite Cs2AgSbBr6

Enhanced Visible Light Absorption for Lead-free Double Perovskite Cs2AgSbBr6

12 March 2019

Enhanced visible light absorption for lead-free double perovskite Cs 2 AgSbBr 6 Fengxia Wei, Zeyu Deng, Shijing Sun, Noor Titan Putri Hartono, Hwee Leng Seng, Tonio Buonassisi, Paul D Bristowe and Anthony K Cheetham 12th March 2019 Abstract In a search for Pb-free photovoltaic materials, a double perovskite Cs 2 AgSbBr 6...


Read more at: Polymorphism in M(H2PO2)3 (M = V, Al, Ga) compounds with the perovskite-related ReO3 structure

Polymorphism in M(H2PO2)3 (M = V, Al, Ga) compounds with the perovskite-related ReO3 structure

18 February 2019

Polymorphism in M (H 2 PO 2 ) 3 ( M = V, Al, Ga) compounds with the perovskite-related ReO 3 structure Hayden Evans, Zeyu Deng, Ines Collings, Yue Wu, Jessica L Andrews, Kartik Pilar, Joshua Mark Tuffnell, Guang Wu, John Wang, S E E Dutton, Paul D Bristowe, Ram Seshadri, and Anthony K Cheetham 18th February 2019 Abstract...


Read more at: Effect of magnetism and temperature on the stability of (Crx,V1-x)2AlC phases

Effect of magnetism and temperature on the stability of (Crx,V1-x)2AlC phases

28 December 2018

Effect of magnetism and temperature on the stability of (Cr x ,V 1-x ) 2 AlC phases Joas Grossi, Shafqat H. Shah, Emilio Artacho and Paul D. Bristowe 28th December 2018 Abstract The stability of ( Cr x , V 1 − x ) 2 AlC MAX phases, materials of interest for a variety of magnetic as well as high-temperature applications...


Read more at: A predictive modeling study of the impact of chemical doping on the strength of a Ag/ZnO interface

A predictive modeling study of the impact of chemical doping on the strength of a Ag/ZnO interface

20 December 2018

A predictive modelling study of the impact of chemical doping on the strength of a Ag/ZnO interface Tianwei Wang and Paul D. Bristowe 20th December 2018 Abstract Using first principles modeling, we predict how substitutional doping can influence the mechanical strength of a Ag/ZnO interface commonly found in various...


Read more at: Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu–CNT composites

11 December 2018

Carbon nanotube functionalization as a route to enhancing the electrical and mechanical properties of Cu-CNT composites Karolina Z. Milowska, Marek Burda, Lidia Wolanicka, Paul D. Bristowe and Krzysztof K. K. Koziol 10th December 2018 Abstract Copper–CNT (carbon nanotube) composite materials are promising alternatives to...


Read more at: Adatom dynamics and the surface reconstruction of Si(110) revealed using time-resolved electron microscopy

Adatom dynamics and the surface reconstruction of Si(110) revealed using time-resolved electron microscopy

2 November 2018

Adatom dynamics and the surface reconstruction of Si (110) revealed by time-resolved electron microscopy Tom Furnival, Daniel Knez, Eric Schmidt, Rowan K. Leary, Gerald Kothleitner, Ferdinand Hofer, Paul D. Bristowe and Paul A. Midgley 2nd November 2018 Abstract Surface dynamics lie at the heart of many areas of materials...


Read more at: The competition between mechanical stability and charge carrier mobility in MA-based hybrid perovskites: insight from DFT

The competition between mechanical stability and charge carrier mobility in MA-based hybrid perovskites: insight from DFT

16 October 2018

The competition between mechanical stability and charge carrier mobility in MA-based hybrid perovskites: insight from DFT Jung-Hoon Lee, Zeyu Deng, Nicholas C. Bristowe, Paul D. Bristowe and Anthony K. Cheetham 16th October 2018 Abstract Hybrid organic-inorganic perovskites and their inorganic analogues, such as MAPbI 3 (...


Read more at: Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates

14 September 2018

Octahedral connectivity and its role in determining the phase stabilities and electronic structures of low-dimensional, perovskite-related iodoplumbates Zeyu Deng, Gregor Kieslich, Paul D. Bristowe, Anthony K. Cheetham and Shijing Sun 14th September 2018 Abstract We describe a single crystal X-ray diffraction study and...


Read more at: Fundamental carrier lifetime exceeding 1 μs in Cs2AgBiBr6 double perovskite

Fundamental carrier lifetime exceeding 1 μs in Cs2AgBiBr6 double perovskite

23 May 2018

Fundamental carrier lifetime exceeding 1 μs in Cs 2 AgBiBr 6 double perovskite Robert L. Z. Hoye, Lissa Eyre, Fengxia Wei, Federico Brivio, Aditya Sadhanala, Shijing Sun, Weiwei Li, Kelvin H. L. Zhang, Judith L. MacManus-Driscoll, Paul D. Bristowe, Richard H. Friend, Anthony K. Cheetham and Felix Deschler 22nd May 2018...


Read more at: Learning models for electron densities with Bayesian regression

Learning models for electron densities with Bayesian regression

9 April 2018

Learning models for electron densities with Bayesian regression Eric Schmidt, Andrew T. Fowler, James A. Elliott and Paul D. Bristowe 14th March 2018 Abstract The Hohenberg-Kohn theorems posit the ground state electron density as a property of fundamental importance in condensed matter physics, finding widespread...