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Proton migration barriers in BaFeO3−δ – insights from DFT calculations

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-03, Vol.11 (12), p.6336-6348

2023

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Ab initio modelling of oxygen vacancies and protonic defects in La1-xSrxFeO3- delta perovskite solid solutions

Journal of materials chemistry. A, Materials for energy and sustainability, 2016-08, Vol.4 (34), p.13093-13104

2016

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Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals

Scientific reports, 2020-09, Vol.10 (1), p.15852-15852, Article 15852

2020

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Comparison of Permeation Measurements and Hybrid Density-Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides

Journal of physical chemistry. C, 2014-12, Vol.118 (51), p.29542-29553

2014

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Use of site symmetry in supercell models of defective crystals: polarons in CeO2

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (12), p.834-8348

2017

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Use of site symmetry in supercell models of defective crystals: polarons in CeO 2

Physical chemistry chemical physics : PCCP, 2017-03, Vol.19 (12), p.8340-8348

2017

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Ab initio study of phase competition in (La1−c,Src)CoO3 solid solutions

Solid state ionics, 2013-01, Vol.230, p.32-36

2013

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Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study

Journal of materials chemistry. C, Materials for optical and electronic devices, 2021-12, Vol.9 (46), p.16536-16544

2021

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Prospects for the development of functional expansion of individual low-cost prosthetic limbs for people with disabilities with intelligent sensors

IOP conference series. Materials Science and Engineering, 2021-01, Vol.1019 (1), p.12055

2021

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Prospects for the use of wireless reading of prosthetic control signals and methods for generating commands

IOP conference series. Materials Science and Engineering, 2021-01, Vol.1019 (1), p.12077

2021

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Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

Journal of nuclear materials, 2011-09, Vol.416 (1), p.200-204

2011

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Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride

Journal of nuclear materials, 2013-04, Vol.435 (1-3), p.102-106

2013

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DFT calculations of point defects on UN(001) surface

Surface science, 2011-02, Vol.605 (3), p.396-400

2011

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Helium behavior in oxide nuclear fuels: First principles modeling

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2010-10, Vol.268 (19), p.3090-3094

2010

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Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (3), p.923-926

2011

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Finite element simulation of diffusion into polycrystalline materials

Solid state sciences, 2008-06, Vol.10 (6), p.754-760

2008

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Quantitative Model of Electrochemical Ostwald Ripening and Its Application to the Time-Dependent Electrode Potential of Nanocrystalline Metals

The journal of physical chemistry. B, 2006-06, Vol.110 (25), p.12274-12280

2006

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Numerical study of grain boundary diffusion in nanocrystalline ionic materials including blocking space charges

Solid state ionics, 2006-10, Vol.177 (19), p.1583-1586

2006

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Density functional theory calculations on magnetic properties of actinide compounds

Physical chemistry chemical physics : PCCP, 2010-10, Vol.12 (38), p.12273-12278

2010

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Proton migration barriers in BaFeO 3− δ – insights from DFT calculations

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-03, Vol.11 (12), p.6336-6348

2023

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Proton migration barriers in BaFeO - insights from DFT calculations

Journal of materials chemistry. A, Materials for energy and sustainability, 2023-03, Vol.11 (12), p.6336-6348

2023

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Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO 3−δ Perovskites Studied by Density Functional Theory

Journal of physical chemistry. C, 2020-06, Vol.124 (22), p.11780-11789

2020

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Ab initio DFT + U study of He atom incorporation into UO2 crystals

Physical chemistry chemical physics : PCCP, 2009, Vol.11 (33), p.7241-7247

2009

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Ab initio modelling of UN grain boundary interfaces

IOP conference series. Materials Science and Engineering, 2012-01, Vol.38 (1), p.12058-4

2012

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Ab initio modelling of oxygen vacancies and protonic defects in La1−xSrxFeO3−δ perovskite solid solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ta04109d

2016-08

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Proton migration barriers in BaFeO3−δ – insights from DFT calculations

Ab initio modelling of oxygen vacancies and protonic defects in La1-xSrxFeO3- delta perovskite solid solutions

Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals

Comparison of Permeation Measurements and Hybrid Density-Functional Calculations on Oxygen Vacancy Transport in Complex Perovskite Oxides

Use of site symmetry in supercell models of defective crystals: polarons in CeO2

Use of site symmetry in supercell models of defective crystals: polarons in CeO 2

Ab initio study of phase competition in (La1−c,Src)CoO3 solid solutions

Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study

Prospects for the development of functional expansion of individual low-cost prosthetic limbs for people with disabilities with intelligent sensors

Prospects for the use of wireless reading of prosthetic control signals and methods for generating commands

Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and sub-surface vacancies

Ab initio simulations of oxygen interaction with surfaces and interfaces in uranium mononitride

DFT calculations of point defects on UN(001) surface

Helium behavior in oxide nuclear fuels: First principles modeling

Confinement effects for ionic carriers in SrTiO3 ultrathin films: first-principles calculations of oxygen vacancies

Finite element simulation of diffusion into polycrystalline materials

Quantitative Model of Electrochemical Ostwald Ripening and Its Application to the Time-Dependent Electrode Potential of Nanocrystalline Metals

Numerical study of grain boundary diffusion in nanocrystalline ionic materials including blocking space charges

Density functional theory calculations on magnetic properties of actinide compounds

Proton migration barriers in BaFeO 3− δ – insights from DFT calculations

Proton migration barriers in BaFeO - insights from DFT calculations

Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO 3−δ Perovskites Studied by Density Functional Theory

Ab initio DFT + U study of He atom incorporation into UO2 crystals

Ab initio modelling of UN grain boundary interfaces

Ab initio modelling of oxygen vacancies and protonic defects in La1−xSrxFeO3−δ perovskite solid solutionsElectronic supplementary information (ESI) available. See DOI: 10.1039/c6ta04109d

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