List of works - Benjamin J Morgan

A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

A GGA+Ustudy of the reduction of ceria surfaces and their partial reoxidation through NO2adsorption

A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

article

Absence of a space-charge-derived enhancement of ionic conductivity in β|γ- heterostructured 7H- and 9R-AgI

scientific article published on 20 June 2012

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

scientific article published in Physical Review Letters

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

An atomistic MD simulation and pair-distribution-function study of disorder and reactivity of α-AlF3nanoparticles

scientific article published on 11 July 2006

An introduction to classical molecular dynamics simulation for experimental scattering users.

scientific article

Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach

Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

scientific article published on 03 August 2011

Comment on “Generalized Gradient Approximation +UStudy for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide”

scholarly article by Benjamin J Morgan et al published 20 June 2011 in Japanese Journal of Applied Physics

Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study

Correction to “Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations”

scholarly article published in Journal of Physical Chemistry C

Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

scientific article published on 02 January 2020

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

scholarly article in Physical Review B, vol. 79 no. 3, January 2009

Effects of Lattice Polarity on Interfacial Space Charges and Defect Disorder in Ionically Conducting AgI Heterostructures

scientific article published in Physical Review Letters

First-principles study of epitaxial strain as a method ofB4→BCTstabilization in ZnO, ZnS, and CdS

scholarly article in Physical Review B, vol. 82 no. 15, October 2010

GGA+Udescription of lithium intercalation into anataseTiO2

scholarly article in Physical Review B, vol. 82 no. 14, October 2010

Influence of Rotational Distortions on Li+- and Na+-Intercalation in Anti-NASICON Fe2(MoO4)3

Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped MgAl2O4

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

Ion mobilities and microscopic dynamics in liquid (Li,K)Cl

article

Lattice-geometry effects in garnet solid electrolytes: a lattice-gas Monte Carlo simulation study

scientific article published in November 2017

Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment

scholarly article by Jiwei Ma et al published 7 April 2018 in Chemistry of Materials

Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+Udensity functional calculations

scholarly article in Physical Review B, vol. 86 no. 3, July 2012

Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

scientific article published on 01 September 2009

Molecular dynamics simulation of ionic transport at coherent interfaces in fluorite heterostructures ⬇️

article

Molecular dynamics simulation of the six- to four-coordinate pressure-driven transition inMXnanocrystals: Mechanistic consequences ofΣ3grain boundaries in the high-pressure starting structure

scholarly article in Physical Review B, vol. 78 no. 2, July 2008

Polaronic trapping of electrons and holes by native defects in anataseTiO2

scholarly article in Physical Review B, vol. 80 no. 23, December 2009

Preferential stability of the d-BCT phase in ZnO thin films

scholarly article in Physical Review B, vol. 80 no. 17, November 2009

Pressure-Driven Phase Transitions in Crystalline Nanoparticles: Surface Effects on Hysteresis

Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs. ⬇️

scientific article published on 8 April 2014

Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2.

scientific article

Role of Lithium Ordering in the LixTiO2 Anatase → Titanate Phase Transition

Role of spin-orbit coupling in the electronic structure of IrO2

Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

scientific article published on 06 January 2017

Simulation of the pressure-driven wurtzite to rock salt phase transition in nanocrystals

scientific article published on 19 May 2006

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of StoichiometricLi7La3Zr2O12 ⬇️

scientific article published in Physical Review Letters

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

The Use of the “+ U ” Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO 2 and TiO 2 , and Li-doping of MgO

article by Benjamin J Morgan et al published 2009 in E-journal of surface science and nanotechnology the Surface Science Society of Japan

The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

scientific article published on 19 January 2011

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

scientific article published on 01 January 2010

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory

scientific article published in Physical Review Letters

List of works by Benjamin J Morgan

A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

A GGA+Ustudy of the reduction of ceria surfaces and their partial reoxidation through NO2adsorption

A molecular dynamics study of structural relaxation in tetrahedrally coordinated nanocrystals

Absence of a space-charge-derived enhancement of ionic conductivity in β|γ- heterostructured 7H- and 9R-AgI

Acceptor Levels inp-TypeCu2O: Rationalizing Theory and Experiment

An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation

An atomistic MD simulation and pair-distribution-function study of disorder and reactivity of α-AlF3nanoparticles

An introduction to classical molecular dynamics simulation for experimental scattering users.

Analysis of Intrinsic Defects in CeO2 Using a Koopmans-Like GGA+U Approach

Chemical bonding in copper-based transparent conducting oxides: CuMO2(M = In, Ga, Sc)

Comment on “Generalized Gradient Approximation +UStudy for Metallization Mechanism of Niobium-Doped Anatase Titanium Dioxide”

Competing Defect Mechanisms and Hydrogen Adsorption on Li-Doped MgO Low Index Surfaces: A DFT+U Study

Correction to “Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations”

Density functional theory screening of gas-treatment strategies for stabilization of high energy-density lithium metal anodes

Descriptors for Electron and Hole Charge Carriers in Metal Oxides

Effect of Cr substitution on the electronic structure ofCuAl1−xCrxO2

Effects of Lattice Polarity on Interfacial Space Charges and Defect Disorder in Ionically Conducting AgI Heterostructures

First-principles study of epitaxial strain as a method ofB4→BCTstabilization in ZnO, ZnS, and CdS

GGA+Udescription of lithium intercalation into anataseTiO2

Influence of Rotational Distortions on Li+- and Na+-Intercalation in Anti-NASICON Fe2(MoO4)3

Interfacial strain effects on lithium diffusion pathways in the spinel solid electrolyte Li-doped MgAl2O4

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

Ion mobilities and microscopic dynamics in liquid (Li,K)Cl

Lattice-geometry effects in garnet solid electrolytes: a lattice-gas Monte Carlo simulation study

Lithium Intercalation in Anatase Titanium Vacancies and the Role of Local Anionic Environment

Lithium intercalation into TiO2(B): A comparison of LDA, GGA, and GGA+Udensity functional calculations

Lithium-ion conductivity in Li6Y(BO3)3: a thermally and electrochemically robust solid electrolyte

Modeling the polaronic nature of p-type defects in Cu2O: The failure of GGA and GGA+U

Molecular dynamics simulation of ionic transport at coherent interfaces in fluorite heterostructures ⬇️

Molecular dynamics simulation of the six- to four-coordinate pressure-driven transition inMXnanocrystals: Mechanistic consequences ofΣ3grain boundaries in the high-pressure starting structure

Polaronic trapping of electrons and holes by native defects in anataseTiO2

Preferential stability of the d-BCT phase in ZnO thin films

Pressure-Driven Phase Transitions in Crystalline Nanoparticles: Surface Effects on Hysteresis

Reactivity on the (110) Surface of Ceria: A GGA+U Study of Surface Reduction and the Adsorption of CO and NO2

Relationships between atomic diffusion mechanisms and ensemble transport coefficients in crystalline polymorphs. ⬇️

Reversible magnesium and aluminium ions insertion in cation-deficient anatase TiO2.

Role of Lithium Ordering in the LixTiO2 Anatase → Titanate Phase Transition

Role of spin-orbit coupling in the electronic structure of IrO2

Self-Consistent Hybrid Functional Calculations: Implications for Structural, Electronic, and Optical Properties of Oxide Semiconductors

Simulation of the pressure-driven wurtzite to rock salt phase transition in nanocrystals

Small polarons in Nb- and Ta-doped rutile and anatase TiO2

Sparse Cyclic Excitations Explain the Low Ionic Conductivity of StoichiometricLi7La3Zr2O12 ⬇️

Surface Sensitivity in Lithium-Doping of MgO: A Density Functional Theory Study with Correction for on-Site Coulomb Interactions

The Use of the “+ U ” Correction in Describing Defect States at Metal Oxide Surfaces: Oxygen Vacancies on CeO 2 and TiO 2 , and Li-doping of MgO

The electrochemical storage mechanism in oxy-hydroxyfluorinated anatase for sodium-ion batteries

The origin of the enhanced oxygen storage capacity of Ce1−x(Pd/Pt)xO2

Understanding conductivity anomalies in CuI-based delafossite transparent conducting oxides: Theoretical insights

Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles

Understanding the electronic structure of IrO2 using hard-X-ray photoelectron spectroscopy and density-functional theory

Variation in surface energy and reduction drive of a metal oxide lithium-ion anode with stoichiometry: a DFT study of lithium titanate spinel surfaces

bsym: A basic symmetry module

crystal-torture: A crystal tortuosity module

lattice_mc: A Python Lattice-Gas Monte Carlo Module

pylj: A teaching tool for classical atomistic simulation

pyscses: a PYthon Space-Charge Site-Explicit Solver