First Principles Modelling of Extended Defects in Materials for Energy Applications

Metadata

Supervisors:	McKenna, Keith
Related URLs:	Structure and electronic properties of domain walls and stacking fault defects in prospective photoferroic materials bournonite and enargite (Related publication)
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)
Date Deposited:	07 Mar 2025 15:31
Last Modified:	07 Mar 2026 01:05
Open Archives Initiative ID (OAI ID):	oai:etheses.whiterose.ac.uk:36430

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