Structural and vibrational study of pseudocubic CdIn2Se4 under compression

6533b86efe1ef96bd12cbda7

RESEARCH PRODUCT

Structural and vibrational study of pseudocubic CdIn2Se4 under compression

Juan Angel Sans A. L. J. Pereira Vladislav V. Ursaki David Santamaría-pérez Francisco Javier Manjon Alfonso Munoz Ion Tiginyanu Rosario Vilaplana Oscar Gomis Catalin Popescu Plácida Rodríguez-hernández

subject

Phase transition Equation of state High-pressure Hydrostatic pressure Ab initio Thermodynamics Initio molecular-dynamics Condensed Matter::Materials Science symbols.namesake Phase (matter)Physical and Theoretical Chemistry Total-Energy calculations Pseudocubic Hydrostatic pressure Raman-Scattering Chemistry Surfaces Coatings and Films Electronic Optical and Magnetic Materials Ordered-vacancy compounds X-ray diffraction Crystallography General Energy Compound semiconductors Augmented-wave method FISICA APLICADA X-ray crystallography Ab initio symbols Condensed Matter::Strongly Correlated Electrons Raman spectroscopy Induced phase-transitions Raman scattering

description

We report a comprehensive experimental and theoretical study of the structural and vibrational properties of a-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 similar to 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 AB(2)Se(4) selenides are discussed.

year	journal	country	edition	language
2014-11-20

10.13039/501100004837 http://hdl.handle.net/10251/58458

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