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

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; Ursachi Veaceslav

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750

SM ISO690:2012

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, URSACHI, Veaceslav. High-pressure study of the structural and elastic properties of defect-chalcopyrite HgGa2Se4. In: Journal of Applied Physics, 2013, vol. 113, p. 0. ISSN 0021-8979. DOI: https://doi.org/10.1063/1.4792495

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Journal of Applied Physics

Volumul 113 / 2013 / ISSN 0021-8979 /ISSNe 1089-7550

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

DOI:https://doi.org/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, Ursachi Veaceslav⁵

¹ Universitat Politècnica de València,
² Universidad Complutense de Madrid,
³ Universitat de València,
⁴ Universidad de La Laguna,
⁵ Institute of Applied Physics, Academy of Sciences of Moldova

Disponibil în IBN: 23 martie 2018

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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 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.

Cuvinte-cheie
Engineering controlled terms Compressibility, Copper compounds, defects, elasticity, X ray diffraction Engineering uncontrolled terms Ab initio calculations, Defect chalcopyrite structure, Elastic properties, Equation of state, High-pressure x-ray diffractions, Pressure dependence, Selenides Engineering main heading Mercury compounds

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