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

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Fältnamn	Indikatorer	Metadata
000		02331naa a2200349 4500
001		oai:DiVA.org:uu-77772
003		SwePub
008		060315s2005 \| \|\|\|\|\|\|\|\|\|\|\|000 \|\|eng\|
024	7	a https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-777722 URI
024	7	a https://doi.org/10.1063/1.21280412 DOI
040		a (SwePub)uu
041		a engb eng
042		9 SwePub
072	7	a ref2 swepub-contenttype
072	7	a art2 swepub-publicationtype
100	1	a Araujo, Carlos Moysesu Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group4 aut0 (Swepub:uu)camar637
245	1 0	a Electronic and optical properties of MgH2: a first-principle GW investigation
264	1	b AIP Publishing,c 2005
338		a print2 rdacarrier
520		a 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.
653		a electronic structure
653		a GW
700	1	a Lebègue, Sebastienu Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group4 aut
700	1	a Eriksson, Olleu Uppsala universitet,Fysiska institutionen,Theoretical Magnetism4 aut0 (Swepub:uu)olleerik
700	1	a Arnaud, B.4 aut
700	1	a Alouani, M.4 aut
700	1	a Ahuja, Rajeevu Uppsala universitet,Fysiska institutionen,Condensed Matter Theory Group4 aut0 (Swepub:uu)rajeeva
710	2	a Uppsala universitetb Fysiska institutionen4 org
773	0	t Journal of Applied Physicsd : AIP Publishingg 98:9, s. 096106-q 98:9<096106-x 0021-8979x 1089-7550
856	4	u http://jap.aip.org
856	4 8	u https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-77772
856	4 8	u https://doi.org/10.1063/1.2128041

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

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Av lärosätet: Uppsala universitet

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