Electronic structure of trivalent metal dihydrides: theory

Conference · Mon Jan 01 00:00:00 EST 1979

OSTI ID:6316777

Petermam, D J; Harmon, B N; Johnson, D L; Marchiando, J

Self-consistent energy bands have been calculated for stoichiometric ScH/sub 2/ and YH/sub 2/ using the KKR method with the Hedin--Lundqvist approximation for exchange and correlation. Earlier results are reviewed which indicated that the partial hydrogen occupation of octahedral sites in YH/sub 2/ led to low energy interband transitions. Non-muffin-tin corrections have been included in an additional self-consistent calculation of ScH/sub 2/. Comparisons are made with various calculation schemes and with the optical results of Weaver, Rosei, and Peterson. It is shown that including an interstitial sphere at the octahedral site leads to excellent agreement with these optical experiments. A non-self-consistent calculation of YH/sub 2/ with 1 octa- and 1 tetrahedral site occupied is presented and mechanisms for the low energy interband transitions are discussed.

• Research Organization: Ames Lab., Ames, IA (United States)
• DOE Contract Number: W-7405-ENG-82
• OSTI ID: 6316777
• Report Number(s): IS-M-172; CONF-790301-5; TRN: 79-009176
• Resource Relation: Conference: Hydrogen in metals international meeting, Munster, F.R. Germany, 6 Mar 1979
• Country of Publication: United States
• Language: English

Related Subjects

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75 CONDENSED MATTER PHYSICS
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BAND THEORY
MATHEMATICAL MODELS
MUFFIN-TIN POTENTIAL
HYDRIDES
HYDROGEN COMPOUNDS
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