-
5
-
-
31044433683
-
-
a) U. Häussermann, P. Berastegui, S. Carlson, J. Haines, J.-M. Léger, Angew. Chem. 2001, 113, 4760;
-
(2001)
Angew. Chem.
, vol.113
, pp. 4760
-
-
Häussermann, U.1
Berastegui, P.2
Carlson, S.3
Haines, J.4
Léger, J.-M.5
-
7
-
-
0001757544
-
-
b) I. Lefebvre, M. A. Szymanski, J. Olivier-Fourcade, J. C. Jumas, Phys. Rev. B 1998, 58, 1896.
-
(1998)
Phys. Rev. B
, vol.58
, pp. 1896
-
-
Lefebvre, I.1
Szymanski, M.A.2
Olivier-Fourcade, J.3
Jumas, J.C.4
-
11
-
-
0034812465
-
-
b) A. Ienco, R. Hoffmann, G. Papoian, J. Am. Chem. Soc. 2001, 123, 2317.
-
(2001)
J. Am. Chem. Soc.
, vol.123
, pp. 2317
-
-
Ienco, A.1
Hoffmann, R.2
Papoian, G.3
-
12
-
-
0040417762
-
-
U. Schwarz, H. Hillebrecht, M. Kaupp, K. Syassen, H. G. von Schnering, G. Thiele, J. Solid State Chem. 1995, 118, 20.
-
(1995)
J. Solid State Chem.
, vol.118
, pp. 20
-
-
Schwarz, U.1
Hillebrecht, H.2
Kaupp, M.3
Syassen, K.4
Von Schnering, H.G.5
Thiele, G.6
-
14
-
-
0000203523
-
-
a) J. D. Joannopulos, M. Schlüter, M. L. Cohen, Phys. Rev. B 1975, 11, 2186;
-
(1975)
Phys. Rev. B
, vol.11
, pp. 2186
-
-
Joannopulos, J.D.1
Schlüter, M.2
Cohen, M.L.3
-
17
-
-
0002925339
-
-
a) Y. Akahama, M. Kobayashi, H. Kawamura, Phys. Rev. B 1993, 47, 20;
-
(1993)
Phys. Rev. B
, vol.47
, pp. 20
-
-
Akahama, Y.1
Kobayashi, M.2
Kawamura, H.3
-
18
-
-
0000739374
-
-
b) Y. Akahama, M. Kobayashi, H. Kawamura, Phys. Rev. B 1993, 48, 6862;
-
(1993)
Phys. Rev. B
, vol.48
, pp. 6862
-
-
Akahama, Y.1
Kobayashi, M.2
Kawamura, H.3
-
19
-
-
42749104798
-
-
c) H. Fujihisa, Y. Akahama, H. Kawamura, H. Yawamaki, M. Sakashita, T. Yamada, K. Honda, T. Le Bihan, Phys. Rev. B 2004, 70, 134106.
-
(2004)
Phys. Rev. B
, vol.70
, pp. 134106
-
-
Fujihisa, H.1
Akahama, Y.2
Kawamura, H.3
Yawamaki, H.4
Sakashita, M.5
Yamada, T.6
Honda, K.7
Le Bihan, T.8
-
20
-
-
0036471855
-
-
E. Gregoryanz, V. Struzhkin, R. J. Hemley, M. I. Eremets, H.-K. Mao, Y. A. Timofeev, Phys. Rev. B 2002, 65, 064504.
-
(2002)
Phys. Rev. B
, vol.65
, pp. 064504
-
-
Gregoryanz, E.1
Struzhkin, V.2
Hemley, R.J.3
Eremets, M.I.4
Mao, H.-K.5
Timofeev, Y.A.6
-
21
-
-
0001744312
-
-
[10a,b] The values are 10.00, 10.46, and 8.57 eV for sulfur (n = 3), selenium (n = 4), and tellurium (n = 5), respectively, a) J. F. Janak, V. L. Moruzzi, A. R. Williams, Phys. Rev. B 1975, 12, 1257;
-
(1975)
Phys. Rev. B
, vol.12
, pp. 1257
-
-
Janak, J.F.1
Moruzzi, V.L.2
Williams, A.R.3
-
22
-
-
0000361612
-
-
b) D. A. Liberman, D. T. Cromer, J. T. Waber, Comput. Phys. Commun. 1971, 2, 107.
-
(1971)
Comput. Phys. Commun.
, vol.2
, pp. 107
-
-
Liberman, D.A.1
Cromer, D.T.2
Waber, J.T.3
-
23
-
-
84871723017
-
-
C. Adenis, V. Langer, O. Lindqvist, Acta Crystallogr. Sect. C 1989, 45, 941.
-
(1989)
Acta Crystallogr. Sect. C
, vol.45
, pp. 941
-
-
Adenis, C.1
Langer, V.2
Lindqvist, O.3
-
26
-
-
0000343059
-
-
b) A. Savin, O. Jepsen, O. K. Andersen, H. Preuss, H. G. von Schnering, Angew. Chem. 1992, 104, 186;
-
(1992)
Angew. Chem.
, vol.104
, pp. 186
-
-
Savin, A.1
Jepsen, O.2
Andersen, O.K.3
Preuss, H.4
Von Schnering, H.G.5
-
27
-
-
33748224817
-
-
Angew. Chem. 1992, 31, 187;
-
(1992)
Angew. Chem.
, vol.31
, pp. 187
-
-
-
30
-
-
70350348485
-
-
MPI für Festkörperforschung, Stuttgart, Germany
-
R. Tank, O. Jepsen, A. Burkhardt, O. K. Andersen, TB-LMTO-ASA (version 4.7), MPI für Festkörperforschung, Stuttgart, Germany, 1998.
-
(1998)
TB-LMTO-ASA (Version 4.7)
-
-
Tank, R.1
Jepsen, O.2
Burkhardt, A.3
Andersen, O.K.4
-
31
-
-
23244461569
-
-
[15c] The tellurium 5s, 5p, 5d, and 5f orbitals were included in the calculations with the 5d and 5f orbitals down-folded, so that they were not included in the basis set. These two orbitals can carry charges without any contribution to the Hamiltonian operators and overlap matrices. To avoid overly large atomic sphere overlap, the interstitial region was filled with empty spheres, for which only the s orbital was included in the basis set. a) O. K. Andersen, Phys. Rev. B 1975, 12, 3060;
-
(1975)
Phys. Rev. B
, vol.12
, pp. 3060
-
-
Andersen, O.K.1
-
33
-
-
0000544382
-
-
c) P. Blöchl, O. Jepsen, O. K. Andersen, Phys. Rev. B 1986, 34, 2439.
-
(1986)
Phys. Rev. B
, vol.34
, pp. 2439
-
-
Blöchl, P.1
Jepsen, O.2
Andersen, O.K.3
-
34
-
-
31044432352
-
-
note
-
1), where the superscript 0 of U denotes the pure parameter.
-
-
-
-
35
-
-
0000126892
-
-
[17a] with an LDA formula from reference [17b] was used for the calculations. The 5p orbital of the impurity tellurium atom is isolated with respect to the system to avoid double counting and the change of its occupancy. a) S. Y. Savrasov, Phys. Rev. B 1996, 54, 16470;
-
(1996)
Phys. Rev. B
, vol.54
, pp. 16470
-
-
Savrasov, S.Y.1
-
36
-
-
0001744312
-
-
b) J. F. Janak, V. L. Moruzzi, A. R. Williams, Phys. Rev. B 1975, 12, 1257. (Equation Presented)
-
(1975)
Phys. Rev. B
, vol.12
, pp. 1257
-
-
Janak, J.F.1
Moruzzi, V.L.2
Williams, A.R.3
-
37
-
-
0001164249
-
-
a) O. Gunnarsson, O. K. Andersen, O. Jepsen, J. Zaanen, Phys. Rev. B 1989, 39, 1708;
-
(1989)
Phys. Rev. B
, vol.39
, pp. 1708
-
-
Gunnarsson, O.1
Andersen, O.K.2
Jepsen, O.3
Zaanen, J.4
-
39
-
-
0000692563
-
-
c) A. K. McMahan, R. M. Martin, S. Satpathy, Phys. Rev. B 1988, 38, 6650.
-
(1988)
Phys. Rev. B
, vol.38
, pp. 6650
-
-
McMahan, A.K.1
Martin, R.M.2
Satpathy, S.3
-
40
-
-
0006437577
-
-
Elsevier, New York
-
S. Fraga, J. Karwowski, K. M. S. Saxena, Atomic energy levels, Vol. 4, Elsevier, New York, 1979.
-
(1979)
Atomic Energy Levels, Vol. 4
, vol.4
-
-
Fraga, S.1
Karwowski, J.2
Saxena, K.M.S.3
-
41
-
-
31044453966
-
-
note
-
For solid Te-I, the 6s and 5d orbitals are treated as bands. Thus, the change in the number of conduction electrons owing to the variation of the occupancy of the "impurity" Te-5p orbital can be accommodated by the whole crystal. The occupancies of all orbitals in the atom are fixed. Therefore, the dynamic effects of the screening are fully neglected in the calculations.
-
-
-
-
42
-
-
33645898818
-
-
[21a] was used to correct the LDA of reference [17b]. a) J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244.
-
(1992)
Phys. Rev. B
, vol.45
, pp. 13244
-
-
Perdew, J.P.1
Wang, Y.2
-
43
-
-
31044452889
-
-
note
-
The crystallographic data for Te-II were taken from reference [12]. However, since the original unit cell setting was nonstandard, we transformed it into a standard one. The final unit cell parameters are a = 776.07, b = 780.29, c = 735.77 pm, α = 156.66, β = 148.42, γ = 45.75°. The atomic coordinates were also transformed accordingly. In this setting, the helical chain of tellurium atoms runs along the c axis, as it does in Te-I. For the TB-LMTO calculations on Te-II, an 18 x 18 x 18 k mesh was chosen. The other parameters were chosen as for Te-I (see reference [15]). For the FP-LMTO calculations on Te-II, the pseudo-LMTOs were expanded in plane waves up to 8.54, 12.4, and 18.1 Ryd. (240, 412, and 722 plane waves) for the 5s, 5p, and 5d orbitals of Te1, respectively, while for Te2, the pseudo-LMTOs were expanded in plane waves up to 10.0, 14.6, and 21.4 Ryd. (286, 536, and 946 plane waves) for the 5s, 5p, and 5d orbitals, respectively.
-
-
-
-
44
-
-
31044439989
-
-
note
-
The calculated compositions for some band states are ψ(H1) = 95.5 % Te(5s) + 4.14 % Te(5p) + 0.36 % Te(5d); ψ(H5) = 1.12 % Te(5s) + 96.88 % Te(5p) +1.99 % Te(5d); ψ(H9) = 4.31 % Te(5s) + 93.16 % Te(5p) + 2.53 % Te(5d); ψ(H10) = 3.42 % Te(5s) + 88.17 % Te(5p) + 8.41 % Te(5d).
-
-
-
-
45
-
-
31044450086
-
-
note
-
The very good agreement between the TB-LMTO band gap and the experimental value seems accidental, because LDA often underestimates the band gap. Moreover, our FP-LMTO method gives a band gap of only 0.247 eV.
-
-
-
-
47
-
-
31044437278
-
-
note
-
Brillouin zone for Te-I and Te-II:
-
-
-
-
51
-
-
0036010183
-
-
A. Decker, G. A. Landrum, R. Dronskowski, Z. Anorg. Allg. Chem. 2002, 628, 295.
-
(2002)
Z. Anorg. Allg. Chem.
, vol.628
, pp. 295
-
-
Decker, A.1
Landrum, G.A.2
Dronskowski, R.3
-
54
-
-
0006426815
-
-
b) S. Deng, A. Simon, J. Köhler, Angew. Chem. 1998, 110, 664;
-
(1998)
Angew. Chem.
, vol.110
, pp. 664
-
-
Deng, S.1
Simon, A.2
Köhler, J.3
-
56
-
-
31044451924
-
-
c) S. Deng, A. Simon, J. Köhler, Struct. Bonding (Berlin) 2005, 114, 103.
-
(2005)
Struct. Bonding (Berlin)
, vol.114
, pp. 103
-
-
Deng, S.1
Simon, A.2
Köhler, J.3
-
58
-
-
0026944674
-
-
b) Y. Akahama, M. Kobayashi, H. Kawamura, Solid State Commun. 1992, 84, 803.
-
(1992)
Solid State Commun.
, vol.84
, pp. 803
-
-
Akahama, Y.1
Kobayashi, M.2
Kawamura, H.3
-
59
-
-
0033801990
-
-
S. Deng, A. Simon, J. Köhler, Solid State Sci. 2000, 2, 31.
-
(2000)
Solid State Sci.
, vol.2
, pp. 31
-
-
Deng, S.1
Simon, A.2
Köhler, J.3
-
60
-
-
2842592272
-
-
R. Micnas, J. Ranninger, S. Robaszkiewwicz, Rev. Mod. Phys. 1990, 62, 113.
-
(1990)
Rev. Mod. Phys.
, vol.62
, pp. 113
-
-
Micnas, R.1
Ranninger, J.2
Robaszkiewwicz, S.3
-
61
-
-
12144276210
-
-
M. A. Il'ina, E. S. Itskevich, E. M. Dizhur, Sov. Phys.-JETP 1972, 34, 1263.
-
(1972)
Sov. Phys.-JETP
, vol.34
, pp. 1263
-
-
Il'ina, M.A.1
Itskevich, E.S.2
Dizhur, E.M.3
-
63
-
-
0014477218
-
-
b) T. T. Chen, J. T. Chen, J. D. Leslie, H. J. T. Smith, Phys. Rev. Lett. 1969, 22, 526.
-
(1969)
Phys. Rev. Lett.
, vol.22
, pp. 526
-
-
Chen, T.T.1
Chen, J.T.2
Leslie, J.D.3
Smith, H.J.T.4
|