Electronic and optical properties of MgH2: a first-principle GW investigation

Araujo, Carlos MoysesUppsala universitet,Fysiska institutionen,Condensed Matter Theory Group (author)

The electronic structure of MgH2 is studied using the state of the art all-electron projector-augmented-wave GW approximation. Both the ground-state and the high-pressure transformations are considered in this investigation. We have found an indirect (direct) band-gap of 5.58 eV (6.52 eV) for α-MgH2, which has a good agreement with the experimental findings. For the γ- and β-phases, we have found indirect (direct) band-gap values of 5.24 eV (5.33 eV) and 3.90 eV (4.72 eV), respectively. The optical properties are investigated by means of the complex dielectric function, which is calculated within the framework of a full-potential linearized augmented plane wave method and corrected by scissor operators. All phases are found to be color neutral insulators.

Lebègue, SebastienUppsala universitet,Fysiska institutionen,Condensed Matter Theory Group (author)
Eriksson, OlleUppsala universitet,Fysiska institutionen,Theoretical Magnetism(Swepub:uu)olleerik (author)
Arnaud, B. (author)
Alouani, M. (author)
Ahuja, RajeevUppsala universitet,Fysiska institutionen,Condensed Matter Theory Group(Swepub:uu)rajeeva (author)
Uppsala universitetFysiska institutionen (creator_code:org_t)

By the author/editor: Araujo, Carlos M ...; Lebègue, Sebasti ...; Eriksson, Olle; Arnaud, B.; Alouani, M.; Ahuja, Rajeev

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