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Structural and Vibrational Study of Pseudocubic CdIn2Se4 under Compression
journal contribution
posted on 2014-11-20, 00:00 authored by David Santamaría-Pérez, Oscar Gomis, André L. J. Pereira, Rosario Vilaplana, Catalin Popescu, Juan Angel Sans, Francisco
Javier Manjón, Placida Rodríguez-Hernández, Alfonso Muñoz, Vladislav V. Ursaki, Ion M. TiginyanuWe
report a comprehensive experimental and theoretical study of the structural
and vibrational properties of α-CdIn2Se4 under compression. Angle-dispersive synchrotron X-ray diffraction
and Raman spectroscopy evidence that this ordered-vacancy compound
with pseudocubic structure undergoes a phase transition (7 GPa) toward
a disordered rocksalt structure as observed in many other ordered-vacancy
compounds. The equation of state and the pressure dependence of the
Raman-active modes of this semiconductor have been determined and
compared both to ab initio total energy and lattice dynamics calculations
and to related compounds. Interestingly, on decreasing pressure, at ∼2
GPa, CdIn2Se4 transforms into a spinel structure
which, according to calculations, is energetically competitive with
the initial pseudocubic phase. The phase behavior of this compound
under compression and the structural and compressibility trends in
AB2Se4 selenides are discussed.
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Keywords
spinel structurecompressibility trendspseudocubic phasecompressionab initiolattice dynamics calculationsAB 2Se selenidespseudocubic structurepressure dependencevibrational propertiesRaman spectroscopy evidencecompoundCompressionWe reportVibrational StudyGPaphase behaviorrocksalt structurePseudocubic CdIn 2SeCdIn 2Se
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