High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4
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GOMIS, Oscar; VILAPLANA, Rosario Isabel; MANJON, Francisco Javier; SANTAMARIA-PEREZ, David; ERRANDONEA, Daniel J.H.; PEREZ-GONZALEZ, Eduardo; LOPEZ-SOLANO, Javier; RODRIGUEZ-HERNANDEZ, Placida Rogelio; MUNOZ, Alfonso Gonzalez; TIGINYANU, Ion; URSAKI, Veacheslav. High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4. In: Journal of Applied Physics. 2013, nr. 7(113), p. 0. ISSN 0021-8979.
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Journal of Applied Physics
Numărul 7(113) / 2013 / ISSN 0021-8979

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

DOI: 10.1063/1.4792495
Pag. 0-0

Gomis Oscar1, Vilaplana Rosario Isabel1, Manjon Francisco Javier1, Santamaria-Perez David2, Errandonea Daniel J.H.3, Perez-Gonzalez Eduardo4, Lopez-Solano Javier4, Rodriguez-Hernandez Placida Rogelio4, Munoz Alfonso Gonzalez4, Tiginyanu Ion5, Ursaki Veacheslav5
1 Universitat Politècnica de València,
2 Universidad Complutense de Madrid,
3 Universitat de València,
4 Universidad de La Laguna, La Laguna,
5 Institute of Applied Physics, Academy of Sciences of Moldova
Disponibil în IBN: 23 martie 2018


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 HgGa2Se 4 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.

ab initio calculations,

Defect chalcopyrite structure, Elastic properties, Equation of state, High-pressure x-ray diffractions, Pressure dependence, Selenides