Calculated static and dynamic properties of β-Sn and Sn-O compounds

Blancá, E. L. Peltzer y; Svane, A.; Christensen, N. E.; Rodríguez, C. O.; Cappannini, Osvaldo; Moreno, M. Sergio

doi:10.1103/physrevb.48.15712

Cited by 135 publications

(85 citation statements)

References 33 publications

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“…[18]). For comparison, calculated values of 0 B are 35 GPa [4] and 45 GPa [12]. The positional parameter z of Sn [ Fig.…”

Section: Crystal Structure Under Pressurementioning

confidence: 99%

“…The fundamental gap energy is given as 0.7 eV [3]. Electronic structure calculations indicate the fundamental gap to be indirect [4]. The measured frequencies of Raman-and infrared-active vibrational modes of thin films of tetragonal SnO have been reported [2,5].…”

Section: Introductionmentioning

confidence: 98%

“…The electronic structure of SnO has been studied extensively within density functional theory, focusing on the static and dynamic properties and chemical stability [4], phonon modes and their contribution to the specific heat [7,8], the interpretation of the X-ray photoemission spectra [9,10], and the chemical bonding [11 -14]. In contrast to SnO 2 , the Sn atoms in SnO are left with two electrons in 5s states.…”

Section: Introductionmentioning

confidence: 99%

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Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure

Wang

Zhang

Loa

et al. 2004

Physica Status Solidi (b)

103

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We have investigated the high-pressure behavior of the 'lone-pair' compound SnO using monochromatic synchrotron X-ray diffraction, synchrotron far-and mid-infrared reflection measurements, and Raman spectroscopy. The litharge-type ambient pressure structure is observed up to at least 20 GPa, though with indications for a small distortion above 15 GPa. Changes in interatomic distances are determined via full Rietveld refinements of diffraction patterns. SnO is found to undergo a semiconductor to metal transition near 5(1) GPa; the transition is attributed to the closure of the indirect fundamental gap. The mode Grüneisen parameters of zone-center Raman mode frequencies are reported. The results are discussed in light of related experimental and theoretical studies of structural, dynamical, and electronic properties of SnO.

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“…[18]). For comparison, calculated values of 0 B are 35 GPa [4] and 45 GPa [12]. The positional parameter z of Sn [ Fig.…”

Section: Crystal Structure Under Pressurementioning

confidence: 99%

Section: Introductionmentioning

confidence: 98%

Section: Introductionmentioning

confidence: 99%

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Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure

Wang

Zhang

Loa

et al. 2004

Physica Status Solidi (b)

103

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“…Here again, an insight into electronic structure and its relation to structural properties by means of theory is highly interesting. The electronic structure of ideal bulk SnO 2 is well studied by ab initio calculations (Peltzer y Blancá, Svane, Christensen, Rodríguez et al, 1993;Goniakowski, Holender, Kantorovich, Gillan et al, 1996), and the phonon dispersion has been recently determined from first principles by Parlinski and Kawazoe (2000). The study of surfaces is quite computationally demanding and advances rather slowly.…”

Section: Introductionmentioning

confidence: 99%

SnO 2 : Bulk and Surface Simulations by an Ab Initio Numerical Local Orbitals Method

Postnikov¹,

Entel²,

Ordejón

2002

Phase Transitions

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The results of first-principles crystal structure optimization for the bulk rutile-type tin dioxide and its (110) and (001) surfaces as obtained by applying the siesta code, that incorporates norm-conserving pseudopotentials and strictly localized basis of pseudoatomic orbitals, are summarized. The relaxation near the (110) surface has been studied with the use of small supercells Sn 6 O 10 and Sn 6 O 12 , representing reduced and stoichiometric compositions, respectively, and compared with previously known results of other simulations. Further on, the effect of relaxation has been studied for a larger (stoichiometric) supercell Sn 10 O 20 . While qualitatively the same as obtained for small supercells, the relaxation pattern shows however numerical differences. The relaxation study at the (001) surface shows, as the major effect, the inward relaxation of the upper tin layer and the outward displacement of upper oxygen atoms (by ≈0.3Å) with respect to it. When going deep into the crystal, the values of Sn-Sn interplane distances and O-Sn interplane displacements fluctuate around the corresponding values in the bulk and decrease. They are not yet stabilized near the 5th tin layer from the surface, implying the need to consider even larger supercells for the accurate numerical estimations of the relaxation at the surface.

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“…The full potential linear muffin tin orbital ͑FP-LMTO͒ approach has also been applied to the electronic structure of SnO. 10 Although they calculated the band structure their main interest was vibrational frequencies and again they did not comment on the lone pair. In this study we directly compare the electronic structure of SnO in its thermodynamically stable phase ͑li-tharge͒, which shows a highly distorted Sn site, with the idealized CsCl structured SnO.…”

Section: Introductionmentioning

confidence: 99%

The origin of the electron distribution in SnO

Watson

2001

The Journal of Chemical Physics

106

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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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Calculated static and dynamic properties of β-Sn and Sn-O compounds

Cited by 135 publications

References 33 publications

Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure

Structural properties, infrared reflectivity, and Raman modes of SnO at high pressure

SnO 2 : Bulk and Surface Simulations by an Ab Initio Numerical Local Orbitals Method

The origin of the electron distribution in SnO

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