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Electronic and opti...
Electronic and optical properties of MgH2: a first-principle GW investigation
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- Araujo, Carlos Moyses (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Lebègue, Sebastien (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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- Eriksson, Olle (författare)
- Uppsala universitet,Fysiska institutionen,Theoretical Magnetism
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Arnaud, B. (författare)
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Alouani, M. (författare)
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- Ahuja, Rajeev (författare)
- Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group
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(creator_code:org_t)
- AIP Publishing, 2005
- 2005
- Engelska.
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Ingår i: Journal of Applied Physics. - : AIP Publishing. - 0021-8979 .- 1089-7550. ; 98:9, s. 096106-
- Relaterad länk:
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http://jap.aip.org
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https://urn.kb.se/re...
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https://doi.org/10.1...
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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.
Nyckelord
- electronic structure
- GW
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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