Structural and electronic properties of matlockite MFX (MSr, Ba, Pb; XCl, Br, I) compounds

Hassan, F. El Haj; Akbarzadeh, Hadi; Hashemifar, S. Javad; Mokhtari, A.

doi:10.1016/j.jpcs.2004.07.002

Cited by 66 publications

(34 citation statements)

References 45 publications

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“…As evident from figure 3, the large c is a direct consequence of the largely overestimated I-I distance. Note that in [20] a lattice constant c = 9.152Å was found for PbFI with the same functional (PBE). An explanation of their different results could be that they determined the equilibrium volume by keeping the internal parameters fixed, or Table 5.…”

Section: Theoretical Calculationsmentioning

confidence: 94%

Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

Hagemann

Rief

Kübel

et al. 2007

J. Phys.: Condens. Matter

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Mixed single PbFBr 1−x I x crystals have been prepared. X-ray powder diffraction structure determinations show that all samples crystallize with the matlockite structure. However, the single crystal structure of PbFBr 0.5 I 0.5 involves not only fractional occupation of one site corresponding to the stoichiometry, but also split positions of the Pb 2+ ion. Raman spectra reveal the presence of new additional bands with respect to PbFBr and PbFI. DFT calculations of lattice vibrations for PbFI show good agreement with experimental spectra. The calculated phonon dispersion curve suggests that for the mixed crystals the centre of inversion is conserved locally. These combined results suggest the presence of domains with ordered F-Pb-Br-Br-Pb-F and F-Pb-I-I-Pb-F layers in the mixed crystals. Calculations on PbFBr 0.5 I 0.5 show that this suggested structure is more stable than the structure consisting of the F-PbBr-I-Pb-F arrangement.

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Section: Theoretical Calculationsmentioning

confidence: 94%

Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

Hagemann

Rief

Kübel

et al. 2007

J. Phys.: Condens. Matter

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“…26 Å ) has also been reported, although to the best of our knowledge no structural determination has been achieved to date [59,60]. Synthesised by Fawcett et al in 1982, ReF 4 N was formed in an intermediate step in the preparation of ReF 5 NCl, described in the following subsection. an additional fluoride anion [59,60].…”

Section: Compounds Showing One-dimensional Structural Featuresmentioning

confidence: 97%

“…Pnictide-halides are growing in importance, as they have been found to show attractive properties such as superconductivity. The chemistry of nitride-halides of alkaline-earth metals has been reported in the articles listed in reference 1 [5][6][7][8] and the chemistry of nitride-halides of lanthanides was reviewed by Schleid et al 2 [9,10]. The first and larger part of this review focuses on ternary pnictide-halides, which are here defined as compounds containing a single type of cation and two or more anions.…”

Section: Introductionmentioning

confidence: 99%

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Transition Metal Pnictide-Halides: A Class of Under-Explored Compounds

Headspith

Francesconi

2009

Top Catal

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In terms of application, mixed anion compounds have attracted far less attention than mixed cation systems. Interest in the catalytic properties of nitrides has been driven, in part, by their accessibility through new, improved synthesis routes. Although attention in this area extends beyond simple binary systems, to our knowledge, studies have not yet probed the influence of mixed anion compounds. Accordingly, in this review we describe the structures and synthetic routes to transition metal pnictidehalides, which are predominantly nitride-based. It can be anticipated that some of these materials may have interesting catalytic properties, although they have yet to be explored.

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“…It is clear that the band gap values given by the EVGGA are in good agreement with experiment. In fact, it is well known that the GGA usually underestimates the energy gap [27][28][29]. This is mainly due to the fact that the functionals within this approximation have simple forms that are not sufficiently flexible to reproduce accurately both exchange correlation energy and its charge derivative.…”

Section: Gap Bowing and Its Originsmentioning

confidence: 99%

FP‐LAPW investigations of Zn_1–xBe_xS, Zn_1–xBe_xSe and Zn_1–xBe_xTe ternary alloys

Baaziz

Charifi

Hassan

et al. 2006

Physica Status Solidi (b)

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The ab initio full potential linearized augmented plane wave (FP-LAPW) method within density functional theory was applied to study the effect of composition on the structural and electronic properties of Zn 1-x Be x S, Zn 1-x Be x Se and Zn 1-x Be x Te ternary alloys. The effect of composition on lattice parameter, bulk modulus, band gap and effective mass was investigated. Deviations of the lattice constant from Vegard's law and the bulk modulus from linear concentration dependence were observed for all three alloys. It was deduced that increasing the Be composition in the alloys increases the hardness of the materials. In addition, the calculated band structures showed that the band gap undergoes a direct-to-indirect transition at a given concentration. Using the approach of Zunger and co-workers, the microscopic origins of band gap bowing have been explained. The electron (hole) effective masses were also calculated. The band gap and effective mass were found to vary non-linearly with Be composition.

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Structural and electronic properties of matlockite MFX (MSr, Ba, Pb; XCl, Br, I) compounds

Cited by 66 publications

References 45 publications

Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

Transition Metal Pnictide-Halides: A Class of Under-Explored Compounds

FP‐LAPW investigations of Zn_1–xBe_xS, Zn_1–xBe_xSe and Zn_1–xBe_xTe ternary alloys

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Structural and electronic properties of matlockite MFX (MSr, Ba, Pb; XCl, Br, I) compounds

Cited by 66 publications

References 45 publications

Mixed PbFBr1−xIxcrystals: structural and spectroscopic investigations

Mixed PbFBr1−xIxcrystals: structural and spectroscopic investigations

Transition Metal Pnictide-Halides: A Class of Under-Explored Compounds

FP‐LAPW investigations of Zn1–xBexS, Zn1–xBexSe and Zn1–xBexTe ternary alloys

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Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

Mixed PbFBr_1−xI_xcrystals: structural and spectroscopic investigations

FP‐LAPW investigations of Zn_1–xBe_xS, Zn_1–xBe_xSe and Zn_1–xBe_xTe ternary alloys