The high-pressure ?/? phase transition in lead sulphide (PbS)

Knorr, K.; Ehm, Lars; Hytha, Marek; Winkler, Barbro; Depmeier, Wulf

doi:10.1140/epjb/e2003-00034-6

Cited by 51 publications

(67 citation statements)

References 30 publications

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“…Our calculations are in good agreement with experimental results [32][33][34][35], and we predict new modifications [36]. Furthermore, a global optimization in the ZnO system was performed with an empirical potential for a number of different pressures, followed by refinement on ab initio level.…”

Section: Resultssupporting

confidence: 82%

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Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

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An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential using simulated annealing, both at standard and elevated pressure (up to 100 GPa). The local optimization of the modifications found in the PbS system was performed using various density functionals. Next, the energy E(V ) and enthalpy H(p) as function of volume and pressure, respectively, were computed for these modifications and their electronic structure was analyzed. The structures found for ZnO were locally optimized on ab initio level (DFT and Hartree-Fock). In both systems the structures found were in good agreement with the experiment. Furthermore, we employed the threshold algorithm to explore the barrier structure of the landscape of ZnO as function of the number of formula units in the simulation cell. Based on the barrier and minima information 2-D models of the energy landscape were constructed.

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Section: Resultssupporting

confidence: 82%

“…PbS undergoes a pressure-induced phase transition from the NaCl (B1) type to an intermediate orthorhombic phase (suggested to belong to the B16 or B33 structure types at 2.2 GPa [32][33][34]. A further pressure-induced phase transition from the orthorhombic phase to the CsCl type (B2) phase takes place at 21.5 GPa [32].…”

Section: Lead Sulfide (Pbs)mentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

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“…Using resistance measurements, Samara et al found that PbS has a phase transition at 2.3-2.5 GPa. 4 X-ray diffraction (XRD) studies have shown that the B1 phase transforms into an intermediate phase at 2-3 GPa, [5][6][7][8][9][10][11][12] and into a CsCl-type structure (B2) at higher than 21.5 GPa. 6,7 However, the detailed structure of the intermediate phase is controversial.…”

Section: Introductionmentioning

confidence: 99%

“…It has been proposed to be Pnma 5 or Cmcm. 6,7,[9][10][11][12] Using angle dispersive XRD studies, Maclean et al found that the intermediate phase could be considered to be a GeS-like structure and can be indexed as a monoclinic structure when including weak reflections. 8 Similarly, various results have been obtained when using different theoretical calculations.…”

Section: Introductionmentioning

confidence: 99%

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

Lin

et al. 2014

AIP Advances

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The structural transitions of PbS were investigated at pressures up to 50 GPa using synchrotron powder and single crystal X-ray diffraction (XRD) methods in diamond anvil cells. We found two intermediate phases between the B1 phase under atmospheric pressure and the B2 phase at 21.1 GPa, which is different to previous reports. The structures of these two intermediate phases were indexed as B27 and B33, respectively. Their structural parameters were investigated using density functional theory (DFT) calculations. Our results provide a new insight into understanding the transition pathway between the B1 and B2 phases in PbS.

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“…The compound undergoes a B1 to B2 transition; the transition proceeds through an intermediate amorphous phase found between [17][18][19][20][21][22][23][24][25][26] GPa that is quenchable down to ambient conditions. The pressure induced structural transition observed in this compound is the first of its type reported in this ternary cubic family, and it is new for the B1-B2 transition pathway reported to date.…”

mentioning

confidence: 99%

Pressure induced structural phase transition inAgSbTe2

et al. 2005

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We report a novel high pressure structural sequence for the functionally graded thermoelectric, narrow band gap semiconductor AgSbTe2, using angle dispersive x-ray diffraction in a diamond anvil cell with synchrotron radiation at room temperature. The compound undergoes a B1 to B2 transition; the transition proceeds through an intermediate amorphous phase found between 17-26 GPa that is quenchable down to ambient conditions. The pressure induced structural transition observed in this compound is the first of its type reported in this ternary cubic family, and it is new for the B1-B2 transition pathway reported to date. Density Functional Theory (DFT) calculations performed for the B1 and B2 phases are in good agreement with the experimental results.PACS numbers: 61.43.Dq, 61.5. Ks, 61.10.Nz, 71.15.Mb Ternary semiconductors with a general formula ABX 2 (A= Cu,Ag ; B=In,Ga,Sb; X= S,Se,Te) with chalcopyrite or rock salt structure are widely used for important technical and device applications. These compounds are found to be excellent candidates for the fabrication of optical frequency converters in solid state laser systems, photovoltaic devices and development of solar cells.1,2,3 While the Cu based chalcopyrites are mainly studied in connection with their photovoltaic applications, the Ag compounds find importance in thermoelectric, optical phase change and frequency conversion applications.4,5 Cubic AgSbTe 2 compounds with Pb doping have been recently shown to be excellent thermoelectric materials with high figures of merit, and are considered promising candidates for future energy production from heat sources.6 AgSbTe 2 with In and V doping undergo, rapid crystalline -amorphous phase transitions on local melting; a property that is used widely to write and rewrite Compact Disks (CD) and Digital Versatile Disks (DVD). 7,8 In comparison with the classical GeSbTe phase change memory alloy, AgVInSbTe is reported to have better erasability and cyclablity in memory switching . 7,8,9,10 The phase changes in these materials are temperature driven, and the previous studies focus mainly on doped thin films of AgSbTe 2 . To our knowledge, no detailed structural reports are available for the host compound AgSbTe 2 , under different temperature or pressure conditions. AgSbTe 2 is isostructural to the rocksalt type II-VI chalcogenides. As the rock salt structure of most of the II-VI compounds is sensitive to pressure, changing from B1 to B2, 11,12 one may expect AgSbTe 2 to display a similar crystallographic transition under pressure. The aim of the present study is to investigate AgSbTe 2 under pressure to explore the structural similarities with its binary analogues. In this paper, we present experimental evidence, for the first time, of a pressure induced structural transition from B1 (crystalline) to B2 (crystalline) with an intermediate amorphous state. This is a new pathway for this structural sequence and is unique in the ABX 2 family. This finding may open up new directions in the search for similar compounds of ...

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The high-pressure ?/? phase transition in lead sulphide (PbS)

Cited by 51 publications

References 30 publications

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

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

Pressure induced structural phase transition inAgSbTe2

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