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High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4

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11 Author(s)
Gomis, O. ; Centro de Tecnologías Físicas: Acústica, Materiales y Astrofísica, MALTA Consolider Team, Universitat Politècnica de València, 46022 València, Spain ; Vilaplana, R. ; Manjon, F. J. ; Santamaria-Perez, D.
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In this work, we focus on the study of the structural and elastic properties of mercury digallium selenide (HgGa2Se4) which belongs to the family of AB2X4 ordered-vacancy compounds with tetragonal defect chalcopyrite structure. We have carried out high-pressure x-ray diffraction measurements up to 13.2 GPa. Our measurements have been complemented and compared with total-energy ab initio calculations. The equation of state and the axial compressibilities for the low-pressure phase of HgGa2Se4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The theoretical cation-anion and vacancy-anion distances in HgGa2Se4 have been determined. The internal distance compressibility in HgGa2Se4 has been compared with those that occur in binary HgSe and ε-GaSe compounds. It has been found that the Hg-Se and Ga-Se bonds behave in a similar way in the three compounds. It has also been found that bulk compressibility of the compounds decreases following the sequence “ε-GaSe > HgGa2Se4 > HgSe.” Finally, we have studied the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2Se4. Our calculations report that the low-pressure phase of HgGa2Se4 becomes mechanically unstable above 13.3 GPa.

Published in:

Journal of Applied Physics  (Volume:113 ,  Issue: 7 )

Date of Publication:

Feb 2013

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