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Volumn 82, Issue 8, 2010, Pages

Thermopower of correlated semiconductors: Application to FeAs2 and FeSb2

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EID: 77957603137     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.82.085104     Document Type: Article
Times cited : (98)

References (74)
  • 7
    • 0037084532 scopus 로고    scopus 로고
    • 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
  • 16
    • 0033235339 scopus 로고    scopus 로고
    • 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
  • 19
    • 34250817103 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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 scopus 로고
    • 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
  • 30
    • 77957589047 scopus 로고    scopus 로고
    • (private communication).
    • F. Steglich and P. Sun (private communication).
    • Steglich, F.1    Sun, P.2
  • 38
    • 77957609047 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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.
  • 43
  • 44
    • 77957572923 scopus 로고    scopus 로고
    • 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.
  • 47
    • 0000803789 scopus 로고
    • 10.3891/acta.chem.scand.23-3043
    • H. Holseth and A. Kjekshus, Acta Chem. Scand. 23, 3043 (1969). 10.3891/acta.chem.scand.23-3043
    • (1969) Acta Chem. Scand. , vol.23 , pp. 3043
    • Holseth, H.1    Kjekshus, A.2
  • 48
    • 77957560092 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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.
  • 52
    • 4243690324 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.56.12847
    • N. Marzari and D. Vanderbilt, Phys. Rev. B 56, 12847 (1997). 10.1103/PhysRevB.56.12847
    • (1997) Phys. Rev. B , vol.56 , pp. 12847
    • Marzari, N.1    Vanderbilt, D.2
  • 54
    • 40849104936 scopus 로고    scopus 로고
    • 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
  • 61
    • 77957594465 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 67
    • 77957553292 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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..
  • 72
    • 77957580549 scopus 로고    scopus 로고
    • 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 scopus 로고    scopus 로고
    • 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
  • 74
    • 77955581927 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.81.195107
    • K. Haule, C.-H. Yee, and K. Kim, Phys. Rev. B 81, 195107 (2010). 10.1103/PhysRevB.81.195107
    • (2010) Phys. Rev. B , vol.81 , pp. 195107
    • Haule, K.1    Yee, C.-H.2    Kim, K.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.