P. Bristowe

T. Buonassisi, Shijing Sun, A. Cheetham, 2018, 2018 IEEE 7th World Conference on Photovoltaic Energy Conversion (WCPEC) (A Joint Conference of 45th IEEE PVSC, 28th PVSEC & 34th EU PVSEC).

The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)2KBiCl6 (MA = methylammonium)

Shijing Sun, A. Cheetham, F. Wei, 2016, 1603.00537.

Synthesis, crystal structure, magnetic and electronic properties of the caesium-based transition metal halide Cs3Fe2Br9

Shijing Sun, A. Cheetham, F. Wei, 2017, 1710.07514.

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

J. Andrews, A. Cheetham, John Wang, 2019, Chemical communications.

Evidence for vacancy mechanism in grain boundary diffusion in bcc iron: A molecular-dynamics study

P. Ho, S. Yip, T. Kwok, 1981 .

Theoretical investigation of the pure and Zn-doped α and δ phases of Bi 2 O 3

B. Hellsing, J. Carlsson, P. Bristowe, 2002 .

Metal (Ni, Au)-vacancy complexes in GaN

P. Bristowe, J. V. Pezold, 2006 .

Atomic structure and electronic properties of the GaN/ZnO (0001) interface

P. Bristowe, J. V. Pezold, 2005 .

First-principles density functional study of polarization–strain coupling in bismuth titanate

P. Bristowe, S. H. Shah, 2010, Journal of physics. Condensed matter : an Institute of Physics journal.

[Am]Mn(H2POO)3: A New Family of Hybrid Perovskites Based on the Hypophosphite Ligand.

A. Cheetham, P. Bristowe, Yue Wu, 2017, Journal of the American Chemical Society.

A molecular dynamics study of grain boundary migration without the participation of secondary grain boundary dislocations

P. Bristowe, Re-Jhen Jhan, 1990 .

Synthesis, crystal structure, and properties of a perovskite-related bismuth phase, (NH4)3Bi2I9

Shijing Sun, A. Cheetham, Satoshi Tominaka, 2015, 1509.08126.

Ab initio study of the effect of doping on stacking faults in GaN

J. Chisholm, P. Bristowe, 2001 .

STRUCTURE OF HIGH-ANGLE GRAIN-BOUNDARIES IN METALS AND CERAMIC OXIDES

P. Bristowe, R. Balluffi, C. P. Sun, 1981 .

A computer simulation of point defects and planar defects in nickel

K. M. Miller, P. Bristowe, 1978 .

Defects in materials

Z. Liliental-Weber, P. Bristowe, J. Griffith, 1991 .

An interfacial complex in ZnO and its influence on charge transport.

B. Hellsing, J. Carlsson, P. Bristowe, 2003, Physical review letters.

Atomistic simulation of grain boundary segregation in zinc oxide

P. Bristowe, H. S. Domingos, 1999 .

A computational study of the quantum transport properties of a Cu–CNT composite† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5cp01470k Click here for additional data file.

K. Koziol, P. Bristowe, M. Ghorbani-Asl, 2015, Physical chemistry chemical physics : PCCP.

Experimental and modelling techniques for assessing the adhesion of very thin coatings on glass

Zheshuai Lin, P. Bristowe, Jinju Chen, 2009 .

First principles study of three-component SrTiO3/BaTiO3/PbTiO3 ferroelectric superlattices

A. Rappe, A. Kolpak, P. Bristowe, 2008, Journal of Materials Science.

On the stability of Met-Car analogue clusters in the solid state

P. Bristowe, H. S. Domingos, 2003 .

Disorder and polymorphism in Cu(II)-polyoxometalate complexes: [Cu1.5(H2O)7.5PW12O40]·4.75H2O, cis- & trans-[Cu2(H2O)10SiW12O40]·6H2O

A. Cheetham, S. Bajpe, Sebastian Henke, 2016 .

Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations.

C. Pickard, P. Bristowe, M. Duer, 2008, Physical chemistry chemical physics : PCCP.

Controlling Ag diffusion in ZnO by donor doping: A first principles study

P. Bristowe, Tianwei Wang, 2017 .

First principles selection and design of mid-IR nonlinear optical halide crystals

J. Qin, Zheshuai Lin, P. Bristowe, 2013 .

Density functional calculations of the properties of silicon-substituted hydroxyapatite

H F Chappell, P. Bristowe, H. Chappell, 2007, Journal of materials science. Materials in medicine.

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

E. Artacho, P. Bristowe, J. Grossi, 2018, Physical Review Materials.

Computer modelling of slip in TiC

R. Harris, P. Bristowe, 1999 .

Stacking Fault Energies in TiC x

R. Harris, P. Bristowe, 1996 .

Thermodynamic stability and electronic structure of η-Ni6Nb(Al,Ti) from first principles

P. Bristowe, N. Eurich, 2014 .

Ab initio and classical simulations of defects in SrTiO3

P. Bristowe, R. Astala, 2001 .

Predicting the structure and energy of a grain boundary in germanium

J. Joannopoulos, M. Payne, P. Bristowe, 1989 .

Intergranular Total Energy Maps and the Structure of a Grain Boundary

J. Joannopoulos, P. Bristowe, E. Tarnow, 1989 .

Theoretical Investigation of Twist Boundaries in Germanium

J. Joannopoulos, M. Payne, P. Bristowe, 1986 .

The projected atomic structure of a large angle [001]Σ = 5 (θ = 36.9°) twist boundary in gold: Diffraction analysis and theoretical predictions

Stephen L. Sass, Paul D. Bristowe, P. Bristowe, 1983 .

A computer simulation study of the structures of twin boundaries in body-centred cubic crystals

P. Bristowe, A. Crocker, 1975 .

On the detection of expansion at large angle grain boundaries using electron diffraction

P. Bristowe, R. Balluffi, R. W. Balluffi, 1984 .

Dislocation structure and energy of high angle [001] twist boundaries: A computer simulation study

V. Vítek, P. Bristowe, D. Schwartz, 1987 .

The atomic structure of a large angle [001] twist boundary in gold determined by a joint computer modelling and X-ray diffraction study

Stephen L. Sass, Paul D. Bristowe, P. Bristowe, 1980 .

A computer simulation study of the interaction of vacancies with twin boundaries in body-centred cubic crystals

P. Bristowe, A. Crocker, K. Ingle, 1976 .

On The Study Of Grain Boundary Segregation Using X-Ray Diffraction And Computer Simulation

P. Bristowe, R. Balluffi, I. Majid, 1991 .

Dynamical simulation of structural multiplicity in grain boundaries

P. Bristowe, I. Majid, 1987 .

Effect of secondary relaxations on diffraction from high-Σ [001] twist boundaries

P. Bristowe, R. Balluffi, 1984 .

The structure of twin boundaries in body centred cubic metals

P. Bristowe, M. Norgett, A. Crocker, 1974 .

Computer simulation study of the structure of vacancies in grain boundaries

P. Bristowe, R. Balluffi, A. Brokman, 1981 .

Segregation of alloying elements to intrinsic and extrinsic stacking faults in γ′-Ni3Al via first principles calculations

P. Bristowe, N. Eurich, 2015 .

On the volume dependence of computed grain boundary energy

P. Bristowe, A. Brokman, 1980 .

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

P. Bristowe, Tianwei Wang, 2018, Journal of Applied Physics.

A first principles study of the properties of Al:ZnO and its adhesion to Ag in an optical coating

Zheshuai Lin, P. Bristowe, 2009 .

Competition between strain and interface energy during epitaxial grain growth in Ag films on Ni(001)

C. Thompson, P. Bristowe, J. Floro, 1994 .

Structures of [001] twist boundaries in gold. I. Measurement and use of absolute boundary x-ray structure factors

M. S. Taylor, P. Bristowe, R. Balluffi, 1989 .

On the Determination of Grain Boundary Structure Using X-RAY Diffraction

P. Bristowe, R. Balluffi, I. Majid, 1988 .

The atomic structure of twin boundaries in rutile

P. Bristowe, Y. Gao, K. Merkle, 1993 .

A molecular dynamics study of grain boundary free energies, migration mechanisms and mobilities in a bcc Fe–20Cr alloy

I. Toda-Caraballo, P. Bristowe, C. Capdevila, 2012 .

An x-ray diffraction and computer simulation study of [111] twist boundaries in gold

P. Bristowe, I. Majid, 1992 .

Calculation of Diffraction Effects Due to Double Positioning in (111) Gold Bicrystals

P. Bristowe, D. Wang, 1990 .

Van der Waals forces in the perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.

A. Cheetham, P. Bristowe, N. Bristowe, 2012, Physical chemistry chemical physics : PCCP.

Submicron and Nanometer Structures Technology and Research

L. T. Su, Henry I. Smith, R. C. Fleming, 1991 .

Prediction of subgap states in Zn- and Sn-based oxides using various exchange-correlation functionals

W. Körner, D. Urban, C. Elsässer, 2014 .

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

K. Koziol, K. Milowska, P. Bristowe, 2018, Nanoscale.

Ab initio energetics of lanthanum substitution in ferroelectric bismuth titanate

P. Bristowe, S. H. Shah, 2011, Journal of physics. Condensed matter : an Institute of Physics journal.

Computational study of the effect of Al and In on the formation energies and acceptor levels of Mg and C dopants in GaN

J. Chisholm, P. Bristowe, 2001 .

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites.

Furkan H. Isikgor, Shijing Sun, A. Cheetham, 2017, ChemSusChem.

First principles study of the adhesion asymmetry of a metal/oxide interface

P. Bristowe, C. L. Phillips, 2008, Journal of Materials Science.

Ab-Initio Investigations of Surfaces and Grain Boundaries in Germanium

J. Joannopoulos, M. Payne, P. Bristowe, 1992 .

Progress report on grain boundaries

P. Bristowe, R. Balluffi, 1989 .

Ab initio study of the oxygen vacancy in SrTiO3

P. Bristowe, R. Astala, 2001 .

Enhanced visible light absorption for lead-free double perovskite Cs2AgSbBr6.

N. T. P. Hartono, T. Buonassisi, Shijing Sun, 2019, Chemical communications.

The role of dipole moment in determining the nonlinear optical behavior of materials: ab initio studies on quaternary molybdenum tellurite crystals

Zheshuai Lin, Xingxing Jiang, P. Bristowe, 2014 .

Resolving the Physical Origin of Octahedral Tilting in Halide Perovskites

H. M. Jang, Sung-Hoon Lee, A. Cheetham, 2016 .

First principles study of ZnO adsorption on stressed metal surfaces

P. Bristowe, C. L. Phillips, 2011 .

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6.

Shijing Sun, A. Cheetham, F. Wei, 2017, The journal of physical chemistry letters.

X-ray diffraction and computer simulation studies of the structure of [001] twist boundaries in Au-Ag alloys

P. Bristowe, R. Balluffi, I. Majid, 1994 .

X-ray diffraction and computer simulation studies on the structure of homophase and heterophase interfaces in metals

P. Bristowe, R. Najafabadi, I. Majid, 1994 .

The sensitivity of diffraction profiles to grain boundary segregation

P. Bristowe, 1991 .

Diffraction effects from (111) twist boundaries in gold

P. Bristowe, I. Majid, Dezhi Wang, 1990 .

Dynamical Simulation of the Motion of Curved Grain Boundaries Composed of Pyramidal-Shaped Ledges

P. Bristowe, Re-Jhen Jhan, 1990 .

Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach

Shijing Sun, A. Cheetham, F. Wei, 2016, 1606.02916.

Effect of trivalent dopants on local coordination and electronic structure in crystalline and amorphous ZnO

A. Chroneos, P. Bristowe, D. M. Ramo, 2014 .

Role of hydrogen-bonding and its interplay with octahedral tilting in CH3NH3PbI3.

A. Cheetham, P. Bristowe, Jung‐Hoon Lee, 2015, Chemical communications.

The electrical activity of GaN doped with transition metal impurities

J. Chisholm, P. Bristowe, 2001 .

Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions

T. Heine, K. Koziol, P. Bristowe, 2016 .

The effect of Si on the growth mode of GaN

C. Humphreys, P. Bristowe, R. Oliver, 2006 .

Hybrid density functional calculations of the defect properties of ZnO:Rh and ZnO:Ir

P. Bristowe, D. M. Ramo, 2014 .

Density functional theory study of stoichiometric and nonstoichiometric ZnO grain boundaries

W. Körner, C. Elsässer, P. Bristowe, 2011 .

Breaking the electrical barrier between copper and carbon nanotubes.

K. Koziol, K. Milowska, P. Bristowe, 2017, Nanoscale.

Simulation of the structure of vacancies in high angle grain boundaries

P. Bristowe, F. Spaepen, R. Balluffi, 1980 .

An Ab Initio Investigation of a Grain Boundary in a Transition Metal Oxide

M. Payne, P. Bristowe, M. H. Lee, 1995 .

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

A. Cheetham, P. Bristowe, Jung‐Hoon Lee, 2018 .

Microscopic characteristics of the Ag(111)/ZnO(0001) interface present in optical coatings

Zheshuai Lin, P. Bristowe, 2007 .

Ab Initio Materials Science and Engineering using the Molecular Dynamics Method for Total Energy Pseudopotential Calculations

J. Joannopoulos, M. Payne, P. Bristowe, 1989 .

Point defect formation in M2AlC (M = Zr,Cr) MAX phases and their tendency to disorder and amorphize

P. Bristowe, S. H. Shah, Department of Materials Science, 2017, Scientific Reports.

Classical simulations of the properties of group-III nitrides

J. Chisholm, P. Bristowe, D. Lewis, 1999 .

Synthesis and Characterization of the Rare-Earth Hybrid Double Perovskites: (CH3NH3)2KGdCl6 and (CH3NH3)2KYCl6.

Shijing Sun, A. Cheetham, F. Wei, 2017, The journal of physical chemistry letters.

ON COMPARISONS BETWEEN COMPUTED AND OBSERVED GRAIN BOUNDARY STRUCTURES AND PROPERTIES IN METALS

J. S. Liu, S. Babcock, P. Bristowe, 1985 .

Factors Influencing the Mechanical Properties of Formamidinium Lead Halides and Related Hybrid Perovskites.

Furkan H. Isikgor, Shijing Sun, A. Cheetham, 2017, ChemSusChem.

First principles calculations of oxygen vacancy formation in barium-strontium-cobalt-ferrite

P. Bristowe, C. Zhang, 2013 .

A Morphological Approach to Constructing Interatomic Potentials: An Application to Silicon.

P. Bristowe, P. Dallot, 1990 .

THE RELATIONSHIP BETWEEN THE MICROSCOPIC PROPERTIES OF SEMICONDUCTING GRAIN-BOUNDARIES AND THEIR ORIENTATION

T. Arias, J. Joannopoulos, M. Payne, 1990 .

Impact of amorphization on the electronic properties of Zn–Ir–O systems

P. Bristowe, David Muñoz Ramo, 2016, Journal of physics. Condensed matter : an Institute of Physics journal.

The effect of defects and disorder on the electronic properties of ZnIr2O4.

P. Bristowe, David Muñoz Ramo, 2014, The Journal of chemical physics.

A first principles investigation of stacking fault energies and bonding in wurtzite materials

J. Chisholm, P. Bristowe, 1999 .

The Formation of Defect Complexes in a ZnO Grain Boundary

B. Hellsing, J. Carlsson, P. Bristowe, 2004 .

Charge accumulation and barrier formation at grain boundaries in ZnO decorated with bismuth

B. Hellsing, J. Carlsson, P. Bristowe, 2002 .

Ab-Initio Molecular Dynamics Approach to the Study of Grain Boundaries in Semiconductors

J. Joannopoulos, M. Payne, P. Bristowe, 1988 .

Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.

A. Cheetham, P. Bristowe, Bor Kae Chang, 2013, Physical chemistry chemical physics : PCCP.

First Principles Computer Simulation of the Defect Chemistry of Rutile TiO 2

M. Payne, P. Bristowe, J. White, 1996 .

Electronic properties of a grain boundary in Sb-doped ZnO

B. Hellsing, J. Carlsson, P. Bristowe, 2001 .

Variable temperature and high-pressure crystal chemistry of perovskite formamidinium lead iodide: a single crystal X-ray diffraction and computational study.

M. Gaultois, Shijing Sun, A. Cheetham, 2017, Chemical communications.

A density functional study of the effect of hydrogen on the strength of an epitaxial Ag/ZnO interface

Zheshuai Lin, P. Bristowe, 2007 .

First-principles study of a tilt grain boundary in rutile.

Dawson, Lee, Payne, 1996, Physical Review B (Condensed Matter).

Electronic structure of twist grain-boundaries in ZnO and the effect of Sb doping

P. Bristowe, H. S. Domingos, 2001 .