Structural and Vibrational Study of Pseudocubic CdIn2Se4 under Compression

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• 作者：David Santamar铆a-P茅rez ; Oscar Gomis ; Andr茅 L. J. Pereira ; Rosario Vilaplana ; Catalin Popescu ; Juan Angel Sans ; Francisco Javier Manj贸n ; Placida Rodr铆guez-Hern谩ndez ; Alfonso Mu帽oz ; Vladislav V. Ursaki ; Ion M. Tiginyanu
• 刊名：Journal of Physical Chemistry C
• 出版年：2014
• 出版时间：November 20, 2014
• 年：2014
• 卷：118
• 期：46
• 页码：26987-26999
• 全文大小：605K
• ISSN：1932-7455

文摘

We report a comprehensive experimental and theoretical study of the structural and vibrational properties of 伪-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 鈭? 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.