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

Araujo, Carlos Moyses (författare): Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group

Lebègue, Sebastien (författare): Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group

Eriksson, Olle (författare): Uppsala universitet,Fysiska institutionen,Theoretical Magnetism

Arnaud, B. (författare)

Alouani, M. (författare)

Ahuja, Rajeev (författare): Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group

(creator_code:org_t)

AIP Publishing, 2005
2005
Engelska.
Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 98:9, s. 096106-

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Abstract Ämnesord

Stäng

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.

Av författaren/redakt...: Araujo, Carlos M ...; Lebègue, Sebasti ...; Eriksson, Olle; Arnaud, B.; Alouani, M.; Ahuja, Rajeev

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