|Conţinutul numărului revistei|
| SM ISO690:2012|
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.
|Journal of Alloys and Compounds|
|Numărul 583 / 2014 / ISSN 0925-8388|
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.
elasticity, mechanical properties, Semiconductors, X-ray diffraction,
Equation of state, High-pressure