2013
DOI: 10.1103/physrevb.87.144305
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Lattice dynamics of KNi2Se2

Abstract: We report the first principle calculations of the lattice dynamics of KNi2Se2 together with the Raman scattering study. We have observed three out of four Raman active modes predicted by the factor group analysis. Calculated phonon frequencies are in good agreement with experimental findings. Contrary to its iron counterpart (KxFe2−ySe2), K0.95Ni1.86Se2 does not show vacancy ordering.

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Cited by 21 publications
(33 citation statements)
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“…1(b) show one A 1g mode (177.9 cm −1 ) and one B 1g (132.8 cm −1 ) phonon, similar to the observation on the 122-ferropnictides [16], which share the same crystal structure. As illustrated in the inset, the intensity of these peaks are in perfect concordance with the four-fold symmetry of the crystal and the spectra are exempt of extra modes, which suggests that our TlNi 2 Se 2 samples are not phase-separated and do not show Ni vacancy ordering, in agreement with a previous study [17] on isostructural KNi 2 Se 2 . Fig.…”
supporting
confidence: 90%
“…1(b) show one A 1g mode (177.9 cm −1 ) and one B 1g (132.8 cm −1 ) phonon, similar to the observation on the 122-ferropnictides [16], which share the same crystal structure. As illustrated in the inset, the intensity of these peaks are in perfect concordance with the four-fold symmetry of the crystal and the spectra are exempt of extra modes, which suggests that our TlNi 2 Se 2 samples are not phase-separated and do not show Ni vacancy ordering, in agreement with a previous study [17] on isostructural KNi 2 Se 2 . Fig.…”
supporting
confidence: 90%
“…43 According to previous Raman experiments and calculations on AT2X2 structures with I4/mmm symmetry (such as iron-chalcogenide compounds), defects such as vacancy ordering, consequently, symmetry lowering, may lead to the appearance of additional Raman peaks. 24,[44][45] As an evidence, in a previous high-quality Bi2O2Se sample, only one Raman peak located at about 160 cm −1 was also reported, 11 where the peak at 160 cm 1 can be assigned to the A1g mode…”
Section: Experimental Confirmationsmentioning
confidence: 83%
“…Ramon modes in similar systems AT2X2 (with I4/mmm group symmetry) have been successfully distinguished with such an approach. 24,48 Limited by the current sample condition, we did not pursue polarized Raman experiments here.…”
Section: Experimental Confirmationsmentioning
confidence: 99%
“…44 However, ordering of the vacancies, as reported for the K x Fe 2−δ Se 2 , 45 locally reduces the symmetry to I4/m. This leads to substantial increase in the number of Raman modes.…”
Section: 43mentioning
confidence: 99%