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This allows us to analyse the cell parameter, the bulk modulus and the density of states as a function of sulfur content

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Academic year: 2023

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SAIP2010

Contribution ID:384 Type:Poster

Ab-initio modeling of non-stociometric FeO1-xSx using the VCA approach

We present an ab-initio study of non-stochiometric mixed iron oxide / sulfide using the virtual crystal approx- imation (VCA). This allows us to analyse the cell parameter, the bulk modulus and the density of states as a function of sulfur content.

Primary author: Mr MULAUDZI, Masilu Godfrey (Materials Modelling Center - University of Limpopo)

Co-author: Dr ACKERMANN, Lutz (Materials Modelling Center - University of Limpopo) Presenter: Mr MULAUDZI, Masilu Godfrey (Materials Modelling Center - University of Limpopo) Track Classification: Track A - Condensed Matter Physics and Material Science

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