-
2
-
-
34548846683
-
-
10.1143/JPSJ.76.093601
-
A. Sakai, F. Ishii, Y. Onose, Y. Tomioka, S. Yotsuhashi, H. Adachi, N. Nagaosa, and Y. Tokura, J. Phys. Soc. Jpn. 76, 093601 (2007). 10.1143/JPSJ.76.093601
-
(2007)
J. Phys. Soc. Jpn.
, vol.76
, pp. 093601
-
-
Sakai, A.1
Ishii, F.2
Onose, Y.3
Tomioka, Y.4
Yotsuhashi, S.5
Adachi, H.6
Nagaosa, N.7
Tokura, Y.8
-
4
-
-
79051470132
-
-
10.1209/0295-5075/80/17008
-
A. Bentien, S. Johnsen, G. K. H. Madsen, B. B. Iversen, and F. Steglich, EPL 80, 17008 (2007). 10.1209/0295-5075/80/17008
-
(2007)
EPL
, vol.80
, pp. 17008
-
-
Bentien, A.1
Johnsen, S.2
Madsen, G.K.H.3
Iversen, B.B.4
Steglich, F.5
-
7
-
-
0037084532
-
-
10.1103/PhysRevB.65.075102
-
V. S. Oudovenko and G. Kotliar, Phys. Rev. B 65, 075102 (2002). 10.1103/PhysRevB.65.075102
-
(2002)
Phys. Rev. B
, vol.65
, pp. 075102
-
-
Oudovenko, V.S.1
Kotliar, G.2
-
9
-
-
33244460860
-
-
10.1103/PhysRevB.73.035120
-
V. S. Oudovenko, G. Pálsson, K. Haule, G. Kotliar, and S. Y. Savrasov, Phys. Rev. B 73, 035120 (2006). 10.1103/PhysRevB.73.035120
-
(2006)
Phys. Rev. B
, vol.73
, pp. 035120
-
-
Oudovenko, V.S.1
Pálsson, G.2
Haule, K.3
Kotliar, G.4
Savrasov, S.Y.5
-
10
-
-
76649123612
-
-
K. Haule and G. Kotliar, Properties and Applications of Thermoelectric Materials, Proceedings of the NATO Advanced Research Workshop on Properties and Application of Thermoelectric Materials, Hvar, Croatia, 21-26 September 2008, chapter Thermoelectrics Near the Mott Localization-Delocalization Transition, pages 119-131. NATO Science for Peace and Security Series B: Physics and Biophysics. Springer Netherlands, 2009.
-
(2009)
Properties and Applications of Thermoelectric Materials, Proceedings of the NATO Advanced Research Workshop on Properties and Application of Thermoelectric Materials, Hvar, Croatia, 21-26 September 2008
-
-
Haule, K.1
Kotliar, G.2
-
11
-
-
76649116540
-
-
NATO Science for Peace and Security, Series B: Physics and Biophysics (Springer, Netherlands
-
K. Held, R. Arita, V. I. Anisimov, and K. Kuroki, Properties and Applications of Thermoelectric Materials, NATO Science for Peace and Security, Series B: Physics and Biophysics (Springer, Netherlands, 2009), pp. 141-157.
-
(2009)
Properties and Applications of Thermoelectric Materials
, pp. 141-157
-
-
Held, K.1
Arita, R.2
Anisimov, V.I.3
Kuroki, K.4
-
12
-
-
53849102599
-
-
10.1103/PhysRevB.78.115121
-
R. Arita, K. Kuroki, K. Held, A. V. Lukoyanov, S. Skornyakov, and V. I. Anisimov, Phys. Rev. B 78, 115121 (2008). 10.1103/PhysRevB.78.115121
-
(2008)
Phys. Rev. B
, vol.78
, pp. 115121
-
-
Arita, R.1
Kuroki, K.2
Held, K.3
Lukoyanov, A.V.4
Skornyakov, S.5
Anisimov, V.I.6
-
13
-
-
66349088491
-
-
10.1103/PhysRevB.79.153308
-
P. Sun, N. Oeschler, S. Johnsen, B. B. Iversen, and F. Steglich, Phys. Rev. B 79, 153308 (2009). 10.1103/PhysRevB.79.153308
-
(2009)
Phys. Rev. B
, vol.79
, pp. 153308
-
-
Sun, P.1
Oeschler, N.2
Johnsen, S.3
Iversen, B.B.4
Steglich, F.5
-
14
-
-
70349163172
-
-
10.1143/APEX.2.091102
-
P. Sun, N. Oeschler, S. Johnsen, B. B. Iversen, and F. Steglich, Appl. Phys. Express 2, 091102 (2009). 10.1143/APEX.2.091102
-
(2009)
Appl. Phys. Express
, vol.2
, pp. 091102
-
-
Sun, P.1
Oeschler, N.2
Johnsen, S.3
Iversen, B.B.4
Steglich, F.5
-
15
-
-
74349096112
-
-
10.1039/b918909b
-
P. Sun, N. Oeschler, S. Johnsen, B. B. Iversen, and F. Steglich, Dalton Trans. 39, 1012 (2010). 10.1039/b918909b
-
(2010)
Dalton Trans.
, vol.39
, pp. 1012
-
-
Sun, P.1
Oeschler, N.2
Johnsen, S.3
Iversen, B.B.4
Steglich, F.5
-
16
-
-
0033235339
-
-
10.1103/RevModPhys.71.1253
-
W. Kohn, Rev. Mod. Phys. 71, 1253 (1999). 10.1103/RevModPhys.71.1253
-
(1999)
Rev. Mod. Phys.
, vol.71
, pp. 1253
-
-
Kohn, W.1
-
17
-
-
33750091021
-
-
10.1140/epjb/e2006-00361-0
-
A. V. Lukoyanov, V. V. Mazurenko, V. I. Anisimov, M. Sigrist, and T. M. Rice, Eur. Phys. J. B 53, 205 (2006). 10.1140/epjb/e2006-00361-0
-
(2006)
Eur. Phys. J. B
, vol.53
, pp. 205
-
-
Lukoyanov, A.V.1
Mazurenko, V.V.2
Anisimov, V.I.3
Sigrist, M.4
Rice, T.M.5
-
18
-
-
46149113274
-
-
IEEE, New York, 10.1109/ICT.2006.331380
-
G. K. H. Madsen, A. Bentien, S. Johnsen, and B. B. Iversen, 25th International Conference on Thermoelectrics: ICT '06, Vienna, 2006 (IEEE, New York, 2006), pp. 579-581. 10.1109/ICT.2006.331380
-
(2006)
25th International Conference on Thermoelectrics: ICT '06
, pp. 579-581
-
-
Madsen, G.K.H.1
Bentien, A.2
Johnsen, S.3
Iversen, B.B.4
-
19
-
-
34250817103
-
-
10.1063/1.464304
-
A. D. Becke, J. Chem. Phys. 98, 1372 (1993). 10.1063/1.464304
-
(1993)
J. Chem. Phys.
, vol.98
, pp. 1372
-
-
Becke, A.D.1
-
20
-
-
36149016819
-
-
10.1103/PhysRev.139.A796
-
L. Hedin, Phys. Rev. 139, A796 (1965). 10.1103/PhysRev.139.A796
-
(1965)
Phys. Rev.
, vol.139
, pp. 796
-
-
Hedin, L.1
-
21
-
-
36149028246
-
-
10.1103/PhysRev.96.1163
-
C. Herring, Phys. Rev. 96, 1163 (1954). 10.1103/PhysRev.96.1163
-
(1954)
Phys. Rev.
, vol.96
, pp. 1163
-
-
Herring, C.1
-
22
-
-
0000851739
-
-
10.1103/PhysRev.94.1134
-
T. H. Geballe and G. W. Hull, Phys. Rev. 94, 1134 (1954). 10.1103/PhysRev.94.1134
-
(1954)
Phys. Rev.
, vol.94
, pp. 1134
-
-
Geballe, T.H.1
Hull, G.W.2
-
23
-
-
0015374348
-
-
10.1016/0022-4596(72)90021-7
-
A. K. L. Fan, G. H. Rosenthal, H. L. McKinzie, and A. Wold, J. Solid State Chem. 5, 136 (1972). 10.1016/0022-4596(72)90021-7
-
(1972)
J. Solid State Chem.
, vol.5
, pp. 136
-
-
Fan, A.K.L.1
Rosenthal, G.H.2
McKinzie, H.L.3
Wold, A.4
-
24
-
-
33845762871
-
-
10.1140/epjb/e2006-00433-1
-
A. Perucchi, L. Degiorgi, R. Hu, C. Petrovic, and V. F. Mitrovic, Eur. Phys. J. B 54, 175 (2006). 10.1140/epjb/e2006-00433-1
-
(2006)
Eur. Phys. J. B
, vol.54
, pp. 175
-
-
Perucchi, A.1
Degiorgi, L.2
Hu, R.3
Petrovic, C.4
Mitrovic, V.F.5
-
26
-
-
0037832557
-
-
10.1103/PhysRevB.67.155205
-
C. Petrovic, J. W. Kim, S. L. Budko, A. I. Goldman, P. C. Canfield, W. Choe, and G. J. Miller, Phys. Rev. B 67, 155205 (2003). 10.1103/PhysRevB.67. 155205
-
(2003)
Phys. Rev. B
, vol.67
, pp. 155205
-
-
Petrovic, C.1
Kim, J.W.2
Budko, S.L.3
Goldman, A.I.4
Canfield, P.C.5
Choe, W.6
Miller, G.J.7
-
29
-
-
33750735674
-
-
10.1103/PhysRevB.74.205105
-
A. Bentien, G. K. H. Madsen, S. Johnsen, and B. B. Iversen, Phys. Rev. B 74, 205105 (2006). 10.1103/PhysRevB.74.205105
-
(2006)
Phys. Rev. B
, vol.74
, pp. 205105
-
-
Bentien, A.1
Madsen, G.K.H.2
Johnsen, S.3
Iversen, B.B.4
-
30
-
-
77957589047
-
-
(private communication).
-
F. Steglich and P. Sun (private communication).
-
-
-
Steglich, F.1
Sun, P.2
-
31
-
-
34548266085
-
-
10.1103/PhysRevB.76.073203
-
T. Koyama, Y. Fukui, Y. Muro, T. Nagao, H. Nakamura, and T. Kohara, Phys. Rev. B 76, 073203 (2007). 10.1103/PhysRevB.76.073203
-
(2007)
Phys. Rev. B
, vol.76
, pp. 073203
-
-
Koyama, T.1
Fukui, Y.2
Muro, Y.3
Nagao, T.4
Nakamura, H.5
Kohara, T.6
-
33
-
-
69149095102
-
-
10.1063/1.3155800
-
Y. Sun, S. Johnsen, P. Eklund, M. Sillassen, J. Bøttiger, N. Oeschler, P. Sun, F. Steglich, and B. B. Iversen, J. Appl. Phys. 106, 033710 (2009). 10.1063/1.3155800
-
(2009)
J. Appl. Phys.
, vol.106
, pp. 033710
-
-
Sun, Y.1
Johnsen, S.2
Eklund, P.3
Sillassen, M.4
Bøttiger, J.5
Oeschler, N.6
Sun, P.7
Steglich, F.8
Iversen, B.B.9
-
34
-
-
33749233673
-
-
10.1103/PhysRevB.72.045103
-
C. Petrovic, Y. Lee, T. Vogt, N. Dj. Lazarov, S. L. Budko, and P. C. Canfield, Phys. Rev. B 72, 045103 (2005). 10.1103/PhysRevB.72.045103
-
(2005)
Phys. Rev. B
, vol.72
, pp. 045103
-
-
Petrovic, C.1
Lee, Y.2
Vogt, T.3
Dj. Lazarov, N.4
Budko, S.L.5
Canfield, P.C.6
-
35
-
-
65549098907
-
-
10.1088/0953-8984/21/18/185403
-
X Wu, G Steinle-Neumann, S Qin, M Kanzaki, and L Dubrovinsky, J. Phys.: Condens. Matter 21, 185403 (2009). 10.1088/0953-8984/21/18/185403
-
(2009)
J. Phys.: Condens. Matter
, vol.21
, pp. 185403
-
-
Wu, X.1
Steinle-Neumann, G.2
Qin, S.3
Kanzaki, M.4
Dubrovinsky, L.5
-
36
-
-
37549024138
-
-
10.1103/PhysRevB.76.224422
-
R. Hu, R. P. Hermann, F. Grandjean, Y. Lee, J. B. Warren, V. F. Mitrović, and C. Petrovic, Phys. Rev. B 76, 224422 (2007). 10.1103/PhysRevB.76.224422
-
(2007)
Phys. Rev. B
, vol.76
, pp. 224422
-
-
Hu, R.1
Hermann, R.P.2
Grandjean, F.3
Lee, Y.4
Warren, J.B.5
Mitrović, V.F.6
Petrovic, C.7
-
38
-
-
77957609047
-
-
As is the usual custom when not knowing the incoherent part of the spectrum (as, e.g., in slave boson techniques), we omit the Z factors in the determination of the particle numbers.
-
As is the usual custom when not knowing the incoherent part of the spectrum (as, e.g., in slave boson techniques), we omit the Z factors in the determination of the particle numbers.
-
-
-
-
39
-
-
77957562774
-
-
For a discussion on this kind of Peierls approximation see, e.g., Ref..
-
For a discussion on this kind of Peierls approximation see, e.g., Ref..
-
-
-
-
40
-
-
77957551260
-
-
We note that (even in the absence of impurities) the point of charge neutrality and the particle-hole symmetric point for the thermoelectric response are distinct from each other in the asymmetric case, in particular, the latter is largely influenced by the Fermi velocities.
-
We note that (even in the absence of impurities) the point of charge neutrality and the particle-hole symmetric point for the thermoelectric response are distinct from each other in the asymmetric case, in particular, the latter is largely influenced by the Fermi velocities.
-
-
-
-
41
-
-
77957583098
-
-
This is a typical order of magnitude for our compounds of interest, see, e.g., Ref.. For simplicity we are neglecting the sizable temperature dependence of the thermal lattice conductivity.
-
This is a typical order of magnitude for our compounds of interest, see, e.g., Ref.. For simplicity we are neglecting the sizable temperature dependence of the thermal lattice conductivity.
-
-
-
-
42
-
-
0004722382
-
-
10.1063/1.881752
-
G. Mahan, B. Sales, and J. Sharp, Phys. Today 50 (3), 42 (1997). 10.1063/1.881752
-
(1997)
Phys. Today
, vol.50
, Issue.3
, pp. 42
-
-
Mahan, G.1
Sales, B.2
Sharp, J.3
-
43
-
-
0001107059
-
-
10.1016/0022-4596(72)90022-9
-
J. B. Goodenough, J. Solid State Chem. 5, 144 (1972). 10.1016/0022-4596(72)90022-9
-
(1972)
J. Solid State Chem.
, vol.5
, pp. 144
-
-
Goodenough, J.B.1
-
44
-
-
77957572923
-
-
In Ref. a gap of 0.3eV was extracted from the density of states. Yet, the displayed bandstructure is metallic.
-
In Ref. a gap of 0.3eV was extracted from the density of states. Yet, the displayed bandstructure is metallic.
-
-
-
-
46
-
-
0003417617
-
-
Vienna University of Technology, Austria
-
P. Blaha, K. Schwarz, G.-K.-H. Madsen, D. Kvasnicka, and J. Luitz, Wien2k, an Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties (Vienna University of Technology, Austria, 2001).
-
(2001)
Wien2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties
-
-
Blaha, P.1
Schwarz, K.2
Madsen, G.-K.-H.3
Kvasnicka, D.4
Luitz, J.5
-
48
-
-
77957560092
-
-
Results (not shown) for low-temperature positions (Ref.) do not qualitatively differ as far as the following discussion is concerned.
-
Results (not shown) for low-temperature positions (Ref.) do not qualitatively differ as far as the following discussion is concerned.
-
-
-
-
49
-
-
77957577124
-
-
The new unit vectors are x= (-0.627,0.326,0.707 ), y= (0.627,-0.326,0.707 ), and z= (0.462,0.887,0. ).
-
The new unit vectors are x = (- 0.627, 0.326, 0.707), y = (0.627, - 0.326, 0.707), and z = (0.462, 0.887, 0.).
-
-
-
-
50
-
-
77957577579
-
-
We note that the former hole pockets on the Brillouin-zone corners are slightly surpassed as the uppermost valence band by momentum regions on the way from the midpoint of the xz face ( Y point), up z-wards towards the edge point T.
-
We note that the former hole pockets on the Brillouin-zone corners are slightly surpassed as the uppermost valence band by momentum regions on the way from the midpoint of the xz face (Y point), up z-wards towards the edge point T.
-
-
-
-
51
-
-
0001942989
-
-
in Lecture Notes in Physics Vol. edited by H. Dreysse (Springer, Berlin/Heidelberg, 10.1007/3-540-46437-9-3
-
M. Methfessel, M. van Schilfgaarde, and R. I. Casali, in Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method, Lecture Notes in Physics Vol. 535, edited by, H. Dreysse, (Springer, Berlin/Heidelberg, 2000), pp. 114-147. 10.1007/3-540-46437-9-3
-
(2000)
Electronic Structure and Physical Properties of Solids: The Uses of the LMTO Method
, vol.535
, pp. 114-147
-
-
Methfessel, M.1
Van Schilfgaarde, M.2
Casali, R.I.3
-
54
-
-
40849104936
-
-
10.1103/PhysRevB.77.085122
-
T. Miyake and F. Aryasetiawan, Phys. Rev. B 77, 085122 (2008). 10.1103/PhysRevB.77.085122
-
(2008)
Phys. Rev. B
, vol.77
, pp. 085122
-
-
Miyake, T.1
Aryasetiawan, F.2
-
55
-
-
77957565618
-
-
arXiv:1004.3934
-
J. Kunes, R. Arita, P. Wissgott, A. Toschi, H. Ikeda, and K. Held, arXiv:1004.3934, Comput. Phys. Commun. (to be published).
-
Comput. Phys. Commun.
-
-
Kunes, J.1
Arita, R.2
Wissgott, P.3
Toschi, A.4
Ikeda, H.5
Held, K.6
-
56
-
-
12344253719
-
-
10.1103/PhysRevB.70.195104
-
F. Aryasetiawan, M. Imada, A. Georges, G. Kotliar, S. Biermann, and A. I. Lichtenstein, Phys. Rev. B 70, 195104 (2004). 10.1103/PhysRevB.70.195104
-
(2004)
Phys. Rev. B
, vol.70
, pp. 195104
-
-
Aryasetiawan, F.1
Imada, M.2
Georges, A.3
Kotliar, G.4
Biermann, S.5
Lichtenstein, A.I.6
-
58
-
-
68949105992
-
-
10.1103/PhysRevB.79.235133
-
J. M. Tomczak, T. Miyake, R. Sakuma, and F. Aryasetiawan. Phys. Rev. B 79, 235133 (2009). 10.1103/PhysRevB.79.235133
-
(2009)
Phys. Rev. B
, vol.79
, pp. 235133
-
-
Tomczak, J.M.1
Miyake, T.2
Sakuma, R.3
Aryasetiawan, F.4
-
61
-
-
77957594465
-
-
In WIEN2K, the hybrid functional approach is implemented only within the atomic spheres. Therewith one can choose to apply corrections to specific atomic characters.
-
In WIEN2K, the hybrid functional approach is implemented only within the atomic spheres. Therewith one can choose to apply corrections to specific atomic characters.
-
-
-
-
65
-
-
48749091582
-
-
10.1103/PhysRevB.78.033109
-
J. Kuneš and V. I. Anisimov, Phys. Rev. B 78, 033109 (2008). 10.1103/PhysRevB.78.033109
-
(2008)
Phys. Rev. B
, vol.78
, pp. 033109
-
-
Kuneš, J.1
Anisimov, V.I.2
-
66
-
-
71449087538
-
-
10.1103/PhysRevB.80.155116
-
M. Sentef, J. Kuneš, P. Werner, and A. P. Kampf, Phys. Rev. B 80, 155116 (2009). 10.1103/PhysRevB.80.155116
-
(2009)
Phys. Rev. B
, vol.80
, pp. 155116
-
-
Sentef, M.1
Kuneš, J.2
Werner, P.3
Kampf, A.P.4
-
67
-
-
77957553292
-
-
We stress that the parameter Z occurs here only formally as parameter in the frequency expansion of the self-energy and should not be confounded with the quasiparticle weight in a Fermi liquid.
-
We stress that the parameter Z occurs here only formally as parameter in the frequency expansion of the self-energy and should not be confounded with the quasiparticle weight in a Fermi liquid.
-
-
-
-
69
-
-
77957559769
-
-
While for the sake of the frequency integration and momentum sum the broadening could be reduced when using even more k points (we use a mesh of 13,320 irreducible points), it is also needed in the matrix inversion that yields the spectral functions. In the pure band-structure case this can evidently be circumvented, e.g., by employing the tetrahedron method. The latter we do not use since our implementation allows for a frequency dependent self-energy, in which case the tetrahedron methods becomes more cumbersome to handle, see, e.g., Ref..
-
While for the sake of the frequency integration and momentum sum the broadening could be reduced when using even more k points (we use a mesh of 13,320 irreducible points), it is also needed in the matrix inversion that yields the spectral functions. In the pure band-structure case this can evidently be circumvented, e.g., by employing the tetrahedron method. The latter we do not use since our implementation allows for a frequency dependent self-energy, in which case the tetrahedron methods becomes more cumbersome to handle, see, e.g., Ref..
-
-
-
-
70
-
-
77952471543
-
-
10.1088/1742-6596/150/4/042040
-
A. A. Gippius, M. Baenitz, A. K. Rajarajan, E. M. Bruening, K Okh otnikov, R Walstedt, A Strydom, J Mydosh, and F Steglich, J. Phys.: Conf. Ser. 150, 042040 2009. 10.1088/1742-6596/150/4/042040
-
(2009)
J. Phys.: Conf. Ser.
, vol.150
, pp. 042040
-
-
Gippius, A.A.1
Baenitz, M.2
Rajarajan, A.K.3
Bruening, E.M.4
Okh Otnikov, K.5
Walstedt, R.6
Strydom, A.7
Mydosh, J.8
Steglich, F.9
-
71
-
-
77955190484
-
-
10.1103/PhysRevB.81.144302
-
N. Lazarević, Z. V. Popović, R. Hu, and C. Petrovic, Phys. Rev. B 81, 144302 (2010). 10.1103/PhysRevB.81.144302
-
(2010)
Phys. Rev. B
, vol.81
, pp. 144302
-
-
Lazarević, N.1
Popović, Z.V.2
Hu, R.3
Petrovic, C.4
-
72
-
-
77957580549
-
-
The accounting for impurity effects in the ab initio case is easier to handle for FeSb2 than for FeAs2 since, both, the charge gap is much smaller and the temperatures that we look at larger.
-
The accounting for impurity effects in the ab initio case is easier to handle for FeSb 2 than for FeAs 2 since, both, the charge gap is much smaller and the temperatures that we look at larger.
-
-
-
-
73
-
-
70349440579
-
-
10.1103/PhysRevB.80.085117
-
J. M. Tomczak and S. Biermann, Phys. Rev. B 80, 085117 (2009). 10.1103/PhysRevB.80.085117
-
(2009)
Phys. Rev. B
, vol.80
, pp. 085117
-
-
Tomczak, J.M.1
Biermann, S.2
|