Structures of two intermediate phases between the B1 and B2 phases of PbS under high pressure

Li, Yanchun; Lin, Chuan; Xu, Jian; Gong, L.; Li, Xiaodong; Jing, Liu

doi:10.1063/1.4903767

Cited by 9 publications

(4 citation statements)

References 27 publications

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“…We note that this NaCl (B1) → TlI (B33) → CsCl (B2) phase transition is known to exist in TlI , and PbS ,,− systems. The orthorhombic TlI type ( Cmcm ) can be considered to be a rather distorted NaCl structure type .…”

Section: Resultssupporting

confidence: 87%

“…The stacking order is ABAB . In the thallium iodide system, this orthorhombic modification of thallium iodide transforms to the CsCl type modification with increasing temperature, while in PbS, the same process occurs upon further increase in pressure. ,,− In barium sulfide, we find a metastable TlI structure which might be observed at elevated pressures and temperatures (see Figure and Table ). Quenching or slow decompression of the high-pressure CsCl modification of BaS could be possible synthesis routes where TlI modification might be observed in the experiment.…”

Section: Resultsmentioning

confidence: 68%

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Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

et al. 2017

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Barium sulfide (BaS) is an important precursor to other barium compounds with applications from ceramics and flame retardants to luminous paints and additives, and recent research shows potential technological applications in electrical and optical devices. Under normal conditions, BaS crystallizes in the NaCl type of structure, and with the increase in pressure BaS undergoes a structural phase transition to a CsCl type modification. This study presents modeling of barium sulfide under pressure with special focus on structural aspects and electronic properties. We predict metastable BaS polymorphs which have not yet been observed in the experiment or in previous calculations, and we investigated their vibrational and thermodynamical properties. Furthermore, we investigate the electronic properties of experimentally known structures as well as novel predicted modifications of BaS on ab initio level using Hartree-Fock, GGA-PBE, and the hybrid B3LYP functional. In this way, we address new possibilities of synthesizing BaS and possible band gap tuning which can have great applications in optoelectrical technologies.

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Section: Resultssupporting

confidence: 87%

Section: Resultsmentioning

confidence: 68%

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

et al. 2017

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“…PbS crystallizes in cubic structure (galena) at ambient pressure and undergoes phase transition to the orthorhombic structure at high pressures. However, the space group ( Cmca or Pnma ) of orthorhombic structure of PbS is under debate . Up to date, only one pressure‐dependent Raman study of PbS was reported; however, obtained Raman spectra were not conclusive about structure type …”

Section: Resultsmentioning

confidence: 99%

Raman spectroscopy of layered lead tin disulfide (PbSnS₂) thin films

Łapińska

Taube

Wąsik

et al. 2016

J Raman Spectroscopy

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Nowadays, the attention of researchers is focused on the large family of chalcogenides that poses very unique and interesting properties. One of them is the teallite – PbSnS2, almost unrevealed ternary compound, promising thermoelectric material. In this work, we present first detailed Raman studies of PbSnS2, including the polarization‐dependent and temperature‐dependent measurements (80–400 K range). The strong effect of polarization angle and temperature on the Raman spectra was observed. The polarization studies allowed to assign symmetry of observed modes. The temperature evolutions of the Raman spectra were explained by optical phonon decay into two or three acoustic phonons with equal energies. The extracted first‐order temperature coefficients are among the largest reported so far for layered materials. Our results might be helpful in understanding the anisotropic optical, thermal and electrical properties of PbSnS2. Copyright © 2016 John Wiley & Sons, Ltd.

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“…Generally, chalcogenide compounds undergo one or two phase transitions with increasing temperature or pressure. Of these, the transitions between NaCl-type (B1) and distorted-NaCl structures (cinnabar, Cmcm , Pnma , and R 3 m phases) play a significant role (Figure ), for example, transformations from cinnabar to B1, − cinnabar to Cmcm , , B1 to Cmcm − or Pnma , − and Pnma to Cmcm , , are all observed under high pressure. In many cases, conclusions about these phase transitions and their nature are based on Bragg-diffraction studies.…”

Section: Introductionmentioning

confidence: 99%

Persistence of the R3m Phase in Powder GeTe at High Pressure and High Temperature

et al. 2018

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As a phase-change material (PCM), rhombohedral GeTe (space group R3m) was believed to transform to the cubic rock-salt phase (B1) at 3–4 GPa, associated with the disappearance of a Peierls distortion. However, using a combination of synchrotron X-ray diffraction and theoretical calculations, we found that the R3m phase persists from ambient pressure up to pressures of about 15.8 GPa, in contrast to previous reports. Neither was the B1 phase observed in a heating X-ray powder diffraction experiment. The spurious transformation from R3m to B1 is caused by changes to the compression ratio of lattice parameters in the R3m phase under high pressure/temperature. These findings provide insight into transitions of PCMs, relevant to other materials undergoing displacive transitions under high pressure/temperature.

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Structures of two intermediate phases between the B1 and B2 phases of PbS under high pressure

Cited by 9 publications

References 27 publications

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Raman spectroscopy of layered lead tin disulfide (PbSnS₂) thin films

Persistence of the R3m Phase in Powder GeTe at High Pressure and High Temperature

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Structures of two intermediate phases between the B1 and B2 phases of PbS under high pressure

Cited by 9 publications

References 27 publications

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Barium Sulfide under Pressure: Discovery of Metastable Polymorphs and Investigation of Electronic Properties on ab Initio Level

Raman spectroscopy of layered lead tin disulfide (PbSnS2) thin films

Persistence of the R3m Phase in Powder GeTe at High Pressure and High Temperature

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Product

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Raman spectroscopy of layered lead tin disulfide (PbSnS₂) thin films