First Principles Modelling of Extended Defects in Materials for Energy Applications

Richards-Hlabangana, Thomas Piers Llewelln Thabo ORCID: https://orcid.org/0000-0001-8390-6630 (2024) First Principles Modelling of Extended Defects in Materials for Energy Applications. PhD thesis, University of York.

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Supervisors: McKenna, Keith
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Keywords: Grain boundary; grain boundaries; twin boundary; domain wall; domain walls; extended defects; extended defect; barium titanate; BaTiO3; bournonite; PbCuSbS3; CuPbSbS3; DFT; density functional theory; first principles; (010) domain wall; (011) domain wall; Sigma; Sigma3; Σ3; (111); (010); (011); Σ3 (111); 180°; 90°; 180°-rotated; 90°-rotated; electronic; electronic properties; polarization; polarisation; polarized; polarised; point defects; point defect - extended defect interaction; segregation; segregation energy; hybrid functionals; HSE06; PBEsol; PAW; photovoltaics; solar; absorber; capacitor; MLCC; ceramic capacitors; formation energy; stability; modelling; interaction; k-points; PDOS; projected density of states; density of states; DOS; band decomposed charge densities; band-decomposed charge densities; charge densities; point defect; vacancy; antisite; anti-site; antisites; anti-sites; vacancies; defect; PbSb; SbPb; oxygen vacancy; lead vacancy; antimony vacancy; copper vacancy; local; VO; VPb; VSb; VCu;
Awarding institution: University of York
Academic Units: The University of York > School of Physics, Engineering and Technology (York)
Depositing User: Mr Thomas Piers Llewelln Thabo Richards-Hlabangana
Date Deposited: 07 Mar 2025 15:31
Last Modified: 07 Mar 2025 15:31
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