1999
DOI: 10.1103/physrevb.59.257
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Phase transitions in defect chalcopyrite compounds under hydrostatic pressure

Abstract: Tetrahedrally bonded AGa 2 X 4 (AϭCd, Zn; XϭS, Se͒ compounds crystallizing in defect chalcopyrite and defect famatinite structures have been studied by Raman spectroscopy under hydrostatic pressure. The pressure-induced changes in the Raman spectra of both ordered defect chalcopyrite and partially disordered defect famatinite structures were attributed to an order-disorder phase transition in the cation sublattice, which proved to occur in two stages, as predicted by Bernard and Zunger ͓Phys. Rev. B 37, 6835 ͑… Show more

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Cited by 74 publications
(130 citation statements)
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“…On the other hand, the B modes correspond to vibrations of cations and anions in the z direction while the E modes correspond to vibrations of cations and anions in the x-y plane. 11 As pressure increases, the Raman peaks of the highfrequency region shift to higher frequencies while most of the peaks of the low-frequency region show a negligible or even negative pressure coefficient. Above 18 GPa, all Raman peak intensities are hardly seen, thus indicating the onset of a phase transition that is completed at 20.2 GPa with the disappearance of all the Raman peaks of the DC phase.…”
Section: First Upstrokementioning
confidence: 99%
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“…On the other hand, the B modes correspond to vibrations of cations and anions in the z direction while the E modes correspond to vibrations of cations and anions in the x-y plane. 11 As pressure increases, the Raman peaks of the highfrequency region shift to higher frequencies while most of the peaks of the low-frequency region show a negligible or even negative pressure coefficient. Above 18 GPa, all Raman peak intensities are hardly seen, thus indicating the onset of a phase transition that is completed at 20.2 GPa with the disappearance of all the Raman peaks of the DC phase.…”
Section: First Upstrokementioning
confidence: 99%
“…Therefore, we have used our ab initio calculations as a help to assign and discuss the symmetry of the measured Raman modes and their possible TO-LO splitting and to compare them with previous measurements and calculations. [11][12][13] The zero-pressure frequencies, pressure coefficients, and derivatives of the pressure coefficients for experimental and calculated Raman modes in DC-CdGa 2 Se 4 are summarized in Table I and compared with the experimental results of Ursaki et al 11 In general, our assignment of the Raman mode frequencies agrees with those of Ursaki et al 11 and also with those of Mitani et al 12 The main difference between ours and previous results is the assignment of the last three highfrequency modes. Thanks to our lattice dynamical calculations and the comparison of the experimental and calculated frequencies and pressure coefficients, we tentatively assign the modes observed at 244, 257, and 274 cm À1 to the E TO modes at 242, 255, and 272 cm À1 to the E LO 4 , E LO 5 , and B LO 4 modes, respectively.…”
Section: First Upstrokementioning
confidence: 99%
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