High pressure structural investigations on hexagonal YInO₃

ABSTRACT

Hexagonal (space group P6₃cm) form of YInO₃ has been investigated under high pressure using synchrotron-based angle-dispersive X-ray diffraction and Raman scattering methods. Our experimental investigations suggest that it undergoes the phase transition to a new phase in the pressure range 12–15 GPa, while the ambient hexagonal phase is found to coexist with the new phase up to 29 GPa. DFT based calculations within the LDA approach on the hexagonal phase of YInO₃ showed that the unit cell volume matches well with the experimentally obtained volume at ambient pressure. As the pressure increases, theoretically obtained values of unit cell volume of the hexagonal phase were found to be significantly lower than that of experimentally obtained values. This discrepancy has been corrected using LDA + U_In(4d) (Hubbard interaction parameter between Indium 4d electrons) method. We have proposed the high pressure phase of YInO₃ to be orthorhombic with space group Pnma.

KEYWORDS:

• High pressure
• synchrotron radiation
• X-ray diffraction
• Raman scattering
• YInO₃

Acknowledgments

The authors would like to thank Dr. S. M. Sharma, Ex. Director Physics Group, BARC for his continuous encouragement and support during this research work.

Disclosure statement

No potential conflict of interest was reported by the authors.