Quasiparticle self-consistent<i>GW</i>calculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

Svane, A.; Christensen, N. E.; Cardona, M.; Chantis, A. N.; Schilfgaarde, Mark van; Kotani, Takao

doi:10.1103/physrevb.81.245120

Cited by 145 publications

(168 citation statements)

References 51 publications

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“…It has been shown 23 that the application of a hybrid approximation where the QSGW self-energy is reduced by a factor 0.80 leads to very good agreement with experimental band gaps. This was also found for the lead chalcogenides, 30 as well as for nitride semiconductors. 32 The overestimate of band gaps in calculations using the full QSGW approach was discussed (also) in Ref.…”

Section: IImentioning

confidence: 57%

“…The QSGW calculations follow the lines described earlier, for example for PbX (X= S, Se, Te). 30 Specifically, two sets of LMTO functions were used, of spdf and spd character, with tails expanded to a cutoff of ℓ max = 6. Additional floating orbitals 29 of spd character were included on interstitial sites, and local orbitals 29 were included to describe the chalcogen high-lying s, p and d states, as well as the Hg high-lying p and d states.…”

Section: IImentioning

confidence: 99%

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Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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The electronic structures of mercury chalcogenides in the zincblende structure have been calculated within the LDA, GW (G0W0, "one-shot") and Quasi-particle Self-consistent GW (QSGW) approximations, including spin-orbit (SO) coupling. The slight tendency to overestimation of band gaps by QSGW is avoided by using a hybrid scheme (20 % LDA and 80 % QSGW). The details of the GW bands near the top of the valence bands differ significantly from the predictions obtained by calculations within the LDA. The results obtained by G0W0 depend strongly on the starting wave functions and are thus quite different from those obtained from QSGW. Within QSGW, HgS is found to be a semiconductor, with a Γ6 s-like conduction-band minimum state above the valencetop Γ7 and Γ8 ("negative" SO splitting). HgSe and HgTe have "negative" gaps (inverted band structures), but for HgTe the Γ7 state is below Γ6 due to the large Te SO-splitting, in contrast to HgSe where Γ6 is below Γ7. There appears to be significant differences, in particular for HgSe and HgS, between the ordering of the band edge states as obtained from experiments and theory.

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Section: IImentioning

confidence: 57%

Section: IImentioning

confidence: 99%

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

et al. 2011

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“…Such a reduction comes from the lowering of the conduction band minimum (CBM): the CBM states have mostly W 5d characters and are thus more affected than the O 2p states at the valence band maximum (VBM). We assumed that the magnitude of SO effects on the band gap is similar at the LDA and G 0 W 0 level of theory (similar SO splittings, within 0.1 eV, were reported in LDA and GW calculations of several systems with heavy elements [55,56]). Next we consider the effect of electron phonon (e-ph) interaction on the band gap of WO 3 ; such an effect was discussed in several papers for numerous semiconductors and insulators [57][58][59][60][61][62].…”

Section: Photoemission Gapmentioning

confidence: 99%

Optical properties of tungsten trioxide from first-principles calculations

2013

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Tungsten trioxide (WO3) is an Earth abundant material of potential use as a light absorber for solar energy conversion processes. We carried out ab initio calculations of the band structure and absorption spectrum of WO3 using many body perturbation theory and we present a detailed comparison of our results with photoemission and absorption data. We show that it is necessary to take into account multiple effects, including spin-orbit and electron-phonon interaction, and exciton binding, in order to correctly predict the measured optical gap. The absorption spectrum obtained by solving the Bethe Salpeter equation compares well with experiments over a wide energy range, and our calculations correctly account for the red shift observed experimentally upon N2 intercalation in WO3.

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“…30,31 On the other hand, Singh et al have shown that rigid band approximation can reproduce the experimental thermoelectric properties, 28,32 considering that the bands are known to be complex and non-parabolic. 11,28,[30][31][32] However, one complication is that a supercell model [28][29][30][31][32][33][34] reduces the crystal symmetry, while no loss of symmetry is normally observed in experimental X-ray or electron diffraction experiments. While real systems neither maintain perfect symmetry nor transform into perfect supercells, it is important to understand the effect of symmetry on the band structure.…”

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confidence: 99%

“…[24][25][26] In particular, the valence band of PbTe is known to have a complex structure [27][28][29] that is often interpreted as consisting of two valence bands or a complex Fermi surface. Regardless of the exact band structure, it is generally assumed that the electronic band structure is relatively rigid, unless impurity states are involved.…”

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confidence: 99%

Validity of rigid band approximation of PbTe thermoelectric materials

et al. 2013

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The tuning of carrier concentration through chemical doping is very important for the optimization of thermoelectric materials. Traditionally, a rigid band model is used to understand and guide doping in such semiconductors, but it is not clear whether such an approximation is valid. This letter focuses on the changes in the electronic density of states (DOS) near the valence band maximum for different p-type dopants (Na, K, Tl, or vacancy on Pb site) maintaining the high symmetry of the NaCl structure. Na- and K-doped, and vacancy-introduced PbTe show a clear rigid-band like change in DOS unlike that concluded from supercell based calculations

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Quasiparticle self-consistentGWcalculations for PbS, PbSe, and PbTe: Band structure and pressure coefficients

Cited by 145 publications

References 51 publications

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

Quasiparticle band structures ofβ-HgS, HgSe, and HgTe

Optical properties of tungsten trioxide from first-principles calculations

Validity of rigid band approximation of PbTe thermoelectric materials

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