Electronic Properties of Antimony Chalcogenides

Lefèbvre, Isabelle; Lannoo, M.; Allan, G.; Ibanez, Alain; Fourcade, J.; Jumas, J.‐C.; Beaurepaire, E.

doi:10.1103/physrevlett.59.2471

Cited by 103 publications

(63 citation statements)

References 9 publications

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“…(ii) by an increase of the number of strong bonds in agreement with the interpretation of Lefebvre et al (28,29) if we suppose that the antimony environment is changed.…”

Section: S -¹L S Binary Systemsupporting

confidence: 81%

121Sb Mössbauer Study of Sb2S3–As2S3–Tl2S Glasses

Durand

Idrissi-Raghni

Olivier‐Fourcade

et al. 1997

Journal of Solid State Chemistry

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“…(ii) by an increase of the number of strong bonds in agreement with the interpretation of Lefebvre et al (28,29) if we suppose that the antimony environment is changed.…”

Section: S -¹L S Binary Systemsupporting

confidence: 81%

121Sb Mössbauer Study of Sb2S3–As2S3–Tl2S Glasses

Durand

Idrissi-Raghni

Olivier‐Fourcade

et al. 1997

Journal of Solid State Chemistry

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“…Theoretically, a band-gap value of 0.14 eV was predicted in Ref. [30] within the tight-binding description based on information from x-ray diffraction, Mössbauer spectroscopy, electrical measurements, and photoemission spectroscopy. In Ref.…”

Section: Quasiparticle Band Gapmentioning

confidence: 99%

Quasiparticle spectrum and plasmonic excitations in the topological insulatorSb2Te3

et al. 2015

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We report first-principles GW results on the dispersion of the bulk band-gap edges in the three-dimensional topological insulator Sb 2 Te 3 . We find that, independently of the reference density-functional-theory band structure and the crystal-lattice parameters used, the one-shot GW corrections enlarge the fundamental band gap, bringing its value in close agreement with experiment. We conclude that the GW corrections cause the displacement of the valence-band maximum (VBM) to the point, ensuring that the surface-state Dirac point lies above the VBM. We extend our study to the analysis of the electron-energy-loss spectrum (EELS) of bulk Sb 2 Te 3 . In particular, we perform energy-filtered transmission electron microscopy and reflection EELS measurements. We show that the random-phase approximation with the GW quasiparticle energies and taking into account virtual excitations from the semicore states leads to good agreement with our experimental data.

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“…This lone pair is considered to be chemically inactive, not taking part in the bond formation but sterically active. 4 The hybridization causes the lone pair to loose its spherical symmetry and is projected out one side of the cation resulting in asymmetry in the metal coordination and distorted crystal structures.…”

Section: Introductionmentioning

confidence: 99%

The origin of the electron distribution in SnO

Watson

2001

The Journal of Chemical Physics

104

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Gradient corrected density functional theory calculations have been performed on SnO in the litharge and idealized CsCl structures with the litharge structure in good agreement with experiment. The CsCl structured SnO has a spherical electron density whereas the litharge structured SnO has a nonspherical electron distribution. Such asymmetry is often attributed to a sterically active lone pair formed by the 5s 2 electrons which does not take part in chemical bonding. However, analysis of the density of states and band structures indicates that the situation is more complicated. In CsCl structured SnO mixing of the Sn 5s with the oxygen 2p electronic states results in filled bonding and antibonding combinations. The antibonding combinations, at the top of valence band, can interact with Sn 5p to stabilize the structure, only when in the distorted litharge structure resulting in the asymmetric electron density. This is in contrast to the classical theory of hybridization of the tin 5s and 5p orbitals to form a ''lone pair'' as the asymmetric electron distribution is the result of the tin-oxygen covalent interactions.

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Electronic Properties of Antimony Chalcogenides

Cited by 103 publications

References 9 publications

121Sb Mössbauer Study of Sb2S3–As2S3–Tl2S Glasses

121Sb Mössbauer Study of Sb2S3–As2S3–Tl2S Glasses

Quasiparticle spectrum and plasmonic excitations in the topological insulatorSb2Te3

The origin of the electron distribution in SnO

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