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Volumn 85, Issue 1, 2000, Pages 114-117

Structural principles and amorphouslike thermal conductivity of Na-doped Si clathrates

Author keywords

[No Author keywords available]

Indexed keywords

AMORPHOUS MATERIALS; CRYSTAL STRUCTURE; ELECTRIC CONDUCTIVITY OF SOLIDS; ELECTRONIC PROPERTIES; MATHEMATICAL MODELS; SEMICONDUCTOR DOPING; SODIUM; THERMAL CONDUCTIVITY OF SOLIDS; THERMODYNAMIC PROPERTIES;

EID: 0034227965     PISSN: 00319007     EISSN: None     Source Type: Journal    
DOI: 10.1103/PhysRevLett.85.114     Document Type: Article
Times cited : (108)

References (34)
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    • First Principles FLAPW calculations were performed with program written by P. Blaha, K. Schwarz, and J. Luitz, WIEN97, improved and updated Unix version of the original copyrighted WIEN code which was published by P. Blaha et al., Comput. Phys. Commun. 59, 399 (1990). For SCF calculations, a 26-56 k-point mesh was used in the irreducible wedge of the Brillouin zone (BZ) to achieve convergence in the total energy of better than 0.0001 Ryd. The Fermi surfaces were generated with 20000-40000 k-point meshes using the interpolation scheme described in Ref. [28].
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    • note
    • For the tight-binding analysis, each Si atom is described by single exponent 3s and 3p Slater orbitals, the exponents of which were carefully chosen to match atomic wave functions as obtained from an atomic local density approximation calculation. A mesh of at least 1000 k-points over the symmetry-inequivalent portion of the BZ was used to ensure convergence of moments and energies.
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