-
4
-
-
0000767916
-
-
B. C. Sales et al., Science 272, 1325 (1996).
-
(1996)
Science
, vol.272
, pp. 1325
-
-
Sales, B.C.1
-
10
-
-
0000237513
-
-
G. B. Adams et al., Phys. Rev. B 49, 8048 (1994); A. A. Demkov et al., ibid. 50, 17001 (1994).
-
(1994)
Phys. Rev. B
, vol.49
, pp. 8048
-
-
Adams, G.B.1
-
11
-
-
0001542027
-
-
G. B. Adams et al., Phys. Rev. B 49, 8048 (1994); A. A. Demkov et al., ibid. 50, 17001 (1994).
-
(1994)
Phys. Rev. B
, vol.50
, pp. 17001
-
-
Demkov, A.A.1
-
12
-
-
0031575368
-
-
V. Smelyansky and J. S. Tse, Chem. Phys. Lett. 264, 459 (1997). Note the degree of charge transfer from Na to the Si clathrate described in this work is at variance with the current study (see text). The discrepancy is due to incomplete analysis of the previous results and we retract these conclusions.
-
(1997)
Chem. Phys. Lett.
, vol.264
, pp. 459
-
-
Smelyansky, V.1
Tse, J.S.2
-
13
-
-
0000471507
-
-
D. Kahn and J. P. Lu, Phys. Rev. B 56, 13 898 (1997); S. L. Fang et al., Phys. Rev. B 57, 7686 (1998).
-
(1997)
Phys. Rev. B
, vol.56
, pp. 13898
-
-
Kahn, D.1
Lu, J.P.2
-
14
-
-
0001104212
-
-
D. Kahn and J. P. Lu, Phys. Rev. B 56, 13 898 (1997); S. L. Fang et al., Phys. Rev. B 57, 7686 (1998).
-
(1998)
Phys. Rev. B
, vol.57
, pp. 7686
-
-
Fang, S.L.1
-
19
-
-
0343889668
-
-
to be published
-
J. S. Tse et al. (to be published).
-
-
-
Tse, J.S.1
-
22
-
-
0001616069
-
-
J. Kasper et al., Science 150, 1713 (1965).
-
(1965)
Science
, vol.150
, pp. 1713
-
-
Kasper, J.1
-
25
-
-
0025446594
-
-
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].
-
WIEN97
-
-
Blaha, P.1
Schwarz, K.2
Luitz, J.3
-
26
-
-
0025446594
-
-
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].
-
(1990)
Comput. Phys. Commun.
, vol.59
, pp. 399
-
-
Blaha, P.1
-
27
-
-
0000964930
-
-
J. Zhao et al., Phys. Rev. B 60, 14 177 (1999).
-
(1999)
Phys. Rev. B
, vol.60
, pp. 14177
-
-
Zhao, J.1
-
28
-
-
0001570359
-
-
S. Lee et al., Phys. Rev. B 46, 12 121 (1992); S. Lee, Annu. Rev. Phys. Chem. 47, 397 (1996).
-
(1992)
Phys. Rev. B
, vol.46
, pp. 12121
-
-
Lee, S.1
-
29
-
-
0002468793
-
-
S. Lee et al., Phys. Rev. B 46, 12 121 (1992); S. Lee, Annu. Rev. Phys. Chem. 47, 397 (1996).
-
(1996)
Annu. Rev. Phys. Chem.
, vol.47
, pp. 397
-
-
Lee, S.1
-
30
-
-
0343453913
-
-
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.
-
-
-
-
31
-
-
0004289279
-
-
Cambridge University Press, Cambridge, 2nd ed.
-
2(ε)[-∂f(ε)/∂ε] [see J. M. Ziman, Principles of the Theory of Solids (Cambridge University Press, Cambridge, 1972), 2nd ed.]. To calculate the integrand at each energy point, Fermi surface integration is carried out using a dense k-point mesh, e.g., 34 × 34 × 34 in the BZ. The relaxation time is eliminated in the expression for S(T) if the isotropic approximation is employed.
-
(1972)
Principles of the Theory of Solids
-
-
Ziman, J.M.1
-
33
-
-
0000313804
-
-
3. The calculated Seebeck coefficients were in very good agreement with experiment and also with a previous LAPW study [S. Kim et al., Phys. Rev. B 57, 6199 (1998)].
-
(1998)
Phys. Rev. B
, vol.57
, pp. 6199
-
-
Kim, S.1
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