<i>WinCSD</i>: software package for crystallographic calculations (Version 4)

Akselrud, Lev; Grin, Yuri

doi:10.1107/s1600576714001058

Cited by 529 publications

(415 citation statements)

References 17 publications

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“…We have taken the results of structural studies [26] as an initial model and so adopted the space group Pnma (No 62) for the compound under test. Then the structure of our PAS crystals has been refined using a Rietveld method and a WinCSD program complex [29]. The structural parameters have been specified assuming that the texture axis is parallel to the direction [2 1 2] and the structural factor is equal to 0.31 (2), with the corresponding difference factors being equal to R I = 0.0887 and R P = 0.2142.…”

Section: Crystal Structurementioning

confidence: 99%

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Shchepanskyi¹,

Kushnir²,

Stadnyk³

et al. 2017

Ukr. J. Phys. Opt.

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Abstract. In this work we have grown single crystals K x (NH 4 ) 2-x SO 4 (x  1.75), which belong to a potassium-ammonium sulfate family, and studied their roomtemperature structure. Spectral dependences of the principal refractive indices and principal optical birefringences are measured in the visible region. Anomalous birefringence dispersion is observed along the light propagation direction parallel to the principal x axis. According to our birefringence extrapolation based on the Sellmeier fit for the refractive indices, the symmetry of optical indicatrix at the room temperature should increase at the light wavelength λ IP  1350±60 nm. This corresponds to a specific 'isotropic point' defined by the condition n x (λ IP ) = n y (λ IP ), which has not been detected in either K 2 SO 4 or (NH 4 ) 2 SO 4 crystals.

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Section: Crystal Structurementioning

confidence: 99%

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Shchepanskyi¹,

Kushnir²,

Stadnyk³

et al. 2017

Ukr. J. Phys. Opt.

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“…The lattice parameter determination using α-Si as internal standard and Rietveld refinements were performed by WinCSD program package. 26 Scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDXS) were performed using a Zeiss 1550 VP SEM. Microprobe analysis with wavelength dispersive X-ray spectroscopy (WDXS, JEOL JXA -8200 system) was carried out to determine the chemical composition of Yb 5 Al 2 Sb 6 phase.…”

Section: Synthesismentioning

confidence: 99%

Thermoelectric properties of the Zintl phases Yb₅M₂Sb₆(M = Al, Ga, In)

et al. 2015

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a Zintl compounds with chemical formula Yb 5 M 2 Sb 6 (M = Al, Ga, and In) form one of two known A 5 M 2 Pn 6 structure types characterized by double chains of corner-linked MPn 4 tetrahedra bridged by Pn 2 dumbbells. High temperature electronic and thermal transport measurements were used to characterize the thermoelectric properties of Yb 5 M 2 Sb 6 compounds. All samples were found to exhibit similar high p-type carrier concentrations, low resistivity and low Seebeck coefficients in agreement with the band structure calculations. These results, combined with previous studies, suggest that Yb 5 M 2 Sb 6 compounds are semimetals (i.e., they lack an energy gap between the valence and conduction bands), in contrast to the semiconducting alkaline earth (Ca, Sr, Ba) and Eu based A 5 M 2 Sb 6 compounds. Yb 5 M 2 Sb 6 compounds have very low lattice thermal conductivity, comparable to other closely related A 5 M 2 Sb 6 and A 3 MSb 3 phases. However, due to the semimetallic behaviour, the figure of merit of investigated samples remains low (zT < 0.15).

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“…The lattice parameter determination using Si as internal standard and Rietveld refinements were performed using WinCSD program package. 32 Electrical and thermal transport properties were measured under vacuum up to 1000 K. The electrical resistivity and Hall coefficient measurements were carried out using Van der Pauw technique under a reversible 1 T magnetic field using pressureassisted tungsten electrodes. 33 The Seebeck coefficients of the samples were obtained using W-Nb thermocouples by applying a temperature gradient across the sample to oscillate between þ/À7.5 K. 34 The thermal diffusivity, D, was measured with a Netzsch LFA 457 laser flash apparatus, and thermal conductivity was then calculated from j ¼ DdC p , where d is the Archimedes density and C p is the heat capacity at constant pressure.…”

Section: Characterizationmentioning

confidence: 99%

Electronic structure and thermoelectric properties of pnictogen-substituted ASn1.5Te1.5 (A = Co, Rh, Ir) skutterudites

Zevalkink

Star

Aydemir

et al. 2015

Journal of Applied Physics

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Substituting group 14 and 16 elements on the pnictogen site in the skutterudite structure yields a class of valence-precise ternary AX 1.5 Y 1.5 compounds (A ¼ Co, Rh, Ir, X ¼ Sn, Ge, and Y ¼ S, Se, Te), in which X and Y form an ordered sub-structure. Compared with unfilled binary skutterudites, pnictogen-substituted phases exhibit extremely low lattice thermal conductivity due to increased structural complexity. Here, we investigate the role of the transition metal species in determining the electronic structure and transport properties of ASn 1.5 Te 1.5 compounds with A ¼ Co, Rh, Ir. Density functional calculations using fully ordered structures reveal semiconducting behavior in all three compounds, with the band gap varying from 0.2 to 0.45 eV. In CoSn 1.5 Te 1.5 , the electronic density of states near the gap is significantly higher than for A ¼ Ir or Rh, leading to higher effective masses and higher Seebeck coefficients. Experimentally, Ir and Rh samples exhibit relatively large p-type carrier concentrations and degenerate semiconducting behavior. In contrast, CoSn 1.5 Te 1.5 shows mixed conduction, with n-type carriers dominating the Seebeck coefficient and light, high mobility holes dominating the Hall coefficient. zT values of up to 0.35 were obtained, and further improvement is expected upon optimization of the carrier concentration or with n-type doping. V C 2015 AIP Publishing LLC. [http://dx

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WinCSD: software package for crystallographic calculations (Version 4)

Cited by 529 publications

References 17 publications

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Thermoelectric properties of the Zintl phases Yb₅M₂Sb₆(M = Al, Ga, In)

Electronic structure and thermoelectric properties of pnictogen-substituted ASn1.5Te1.5 (A = Co, Rh, Ir) skutterudites

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WinCSD: software package for crystallographic calculations (Version 4)

Cited by 529 publications

References 17 publications

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Structure and optical anisotropy of K1.75(NH4)0.25SO4 solid solution

Thermoelectric properties of the Zintl phases Yb5M2Sb6(M = Al, Ga, In)

Electronic structure and thermoelectric properties of pnictogen-substituted ASn1.5Te1.5 (A = Co, Rh, Ir) skutterudites

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Thermoelectric properties of the Zintl phases Yb₅M₂Sb₆(M = Al, Ga, In)