Structural and Vibrational Study of Pseudocubic CdIn2Se4 under Compression
journal contributionposted on 20.11.2014, 00:00 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. Tiginyanu
We 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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spinel structurecompressibility trendspseudocubic phasecompressionab initiolattice dynamics calculationsAB 2Se selenidespseudocubic structurepressure dependencevibrational propertiesRaman spectroscopy evidencecompoundCompressionWe reportVibrational StudyGPaphase behaviorrocksalt structurePseudocubic CdIn 2SeCdIn 2Se