First-principles study of electronic structure and thermoelectric properties for guest substituted clathrate compounds Ba6R 2Au6Ge40 (R = Eu or Yb)

Materials Transactions

Volumn 48, Issue 8, 2007, Pages 2108-2113

  Koga, Kenji ^a   Anno, Hiroaki ^a   Akai, Koji ^b   Matsuura, Mitsuru ^b,c   Matsubara, Kakuei ^a  

^a TOKYO UNIVERSITY OF SCIENCE   (Japan)

^b YAMAGUCHI UNIVERSITY   (Japan)

^c OPEN UNIVERSITY OF JAPAN   (Japan)

Author keywords

Barium; Clathrate; Density of states; Electronic structure; Europium; First principle calculation; Full potential linearized augmented plane wave method; Gesut substitution; Seebeck coefficient; Ytterbium

Indexed keywords

CONDUCTION BANDS; DENSITY FUNCTIONAL THEORY; DISPERSIONS; ELECTRONIC STRUCTURE; SEEBECK COEFFICIENT; SUBSTITUTION REACTIONS;

CLATHRATE; DENSITY OF STATES; FIRST-PRINCIPLE CALCULATIONS; FULL-POTENTIAL LINEARIZED AUGMENTED PLANE WAVE METHOD; GESUT SUBSTITUTION;

BARIUM COMPOUNDS;

EID: 34648825203     PISSN: 13459678     EISSN: None     Source Type: Journal    
DOI: 10.2320/matertrans.E-MRA2007865     Document Type: Article

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