Structural and elastic properties of defect chalcopyrite HgGa 2S4 under high pressure
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GOMIS, Oscar; SANTAMARIA-PEREZ, David; VILAPLANA, Rosario Isabel; LUNA, Ramon; SANS, J.; MANJON, Francisco Javier; ERRANDONEA, Daniel J.H.; PEREZ-GONZALEZ, Eduardo; RODRIGUEZ-HERNANDEZ, Placida Rogelio; MUNOZ, Alfonso Gonzalez; TIGINYANU, Ion; URSAKI, Veacheslav. Structural and elastic properties of defect chalcopyrite HgGa 2S4 under high pressure. In: Journal of Alloys and Compounds. 2014, nr. 583, pp. 70-78. ISSN 0925-8388.
10.1016/j.jallcom.2013.08.123
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Journal of Alloys and Compounds
Numărul 583 / 2014 / ISSN 0925-8388

Structural and elastic properties of defect chalcopyrite HgGa 2S4 under high pressure


DOI: 10.1016/j.jallcom.2013.08.123
Pag. 70-78

Gomis Oscar1, Santamaria-Perez David23, Vilaplana Rosario Isabel1, Luna Ramon1, Sans J.1, Manjon Francisco Javier1, Errandonea Daniel J.H.2, Perez-Gonzalez Eduardo4, Rodriguez-Hernandez Placida Rogelio4, Munoz Alfonso Gonzalez4, Tiginyanu Ion5, Ursaki Veacheslav5
 
1 Universitat Politècnica de València,
2 Universitat de València,
3 Universidad Complutense de Madrid,
4 Universidad de La Laguna, La Laguna,
5 Institute of Applied Physics, Academy of Sciences of Moldova
 
Disponibil în IBN: 22 martie 2018


Rezumat

In this work, we focus on the study of the structural and elastic properties of mercury digallium sulfide (HgGa2S4) at high pressures. This compound belongs to the family of AB2X4 ordered-vacancy compounds and exhibits a tetragonal defect chalcopyrite structure. X-ray diffraction measurements at room temperature have been performed under compression up to 15.1 GPa in a diamond anvil cell. Our measurements have been complemented and compared with ab initio total energy calculations. The axial compressibility and the equation of state of the low-pressure phase of HgGa2S4 have been experimentally and theoretically determined and compared to other related ordered-vacancy compounds. The pressure dependence of the theoretical cation-anion and vacancy-anion distances and compressibilities in HgGa2S4 are reported and discussed in comparison to other related ordered-vacancy compounds. Finally, the pressure dependence of the theoretical elastic constants and elastic moduli of HgGa2S4 has been studied. Our calculations indicate that the low-pressure phase of HgGa2S 4 becomes mechanically unstable above 13.8 GPa.

Cuvinte-cheie
elasticity, mechanical properties, Semiconductors, X-ray diffraction,

Equation of state, High-pressure