Structural and vibrational study of pseudocubic CdIn2Se4under compression
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SANTAMARIA-PEREZ, David; GOMIS, Oscar; PEREIRA, Andre L.J.; VILAPLANA, Rosario Isabel; POPESCU, Catalin; SANS, J.; MANJON, Francisco Javier; RODRIGUEZ-HERNANDEZ, Placida Rogelio; MUNOZ, Alfonso Gonzalez; URSAKI, Veacheslav; TIGINYANU, Ion. Structural and vibrational study of pseudocubic CdIn2Se4under compression. In: Journal of Physical Chemistry C. 2014, nr. 46(118), pp. 26987-26999. ISSN -.
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Journal of Physical Chemistry C
Numărul 46(118) / 2014 / ISSN - /ISSNe 1932-7447

Structural and vibrational study of pseudocubic CdIn2Se4under compression

DOI: 10.1021/jp5077565
Pag. 26987-26999

Santamaria-Perez David12, Gomis Oscar3, Pereira Andre L.J.4, Vilaplana Rosario Isabel3, Popescu Catalin5, Sans J.4, Manjon Francisco Javier4, Rodriguez-Hernandez Placida Rogelio6, Munoz Alfonso Gonzalez6, Ursaki Veacheslav7, Tiginyanu Ion7
1 Universitat de València,
2 University College London,
3 Centro de Tecnologías Físicas: Acústica, Materiales Y Astrofísica,
4 Universitat Politècnica de València,
5 CELLS-ALBA Synchrotron Light Source,
6 Universidad de La Laguna, La Laguna,
7 Institute of the Electronic Engineering and Nanotechnologies "D. Ghitu" of the Academy of Sciences of Moldova
Disponibil în IBN: 21 martie 2018


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. (Figure Presented).

Calculations, Crystal lattices, Equations of state, Selenium compounds, X ray diffraction