This study explores the pressure evolution of the double perovskite Ba2NiTeO6 by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and micro-Raman spectroscopic experiments at high-pressures were carried out. As a complementary study, DFT simulations of the structural properties as a function of pressure were performed to support and explain the experimental findings. Furthermore, the electronic and magnetic properties as a function of pressure were investigated using DFT. Our study reveals a structural phase transition from a rhombohedral R3ˉm to a monoclinic C2/m phase at high pressure, accompanied by a significant increase in bulk modulus. Certain anomalies were observed in Raman mode frequencies at lower pressures of about 1 GPa, indicating changes in the electronic structure with a modification from direct to indirect bandgap in the sample. A minimum in the Raman mode full-width-half-maximum (FWHM) at about 11 GPa, coincides with an increase in ordering in the sample, indicated by a drop in the distortion index of Ni-O6 octahedra as well as a discontinuity in the c/a ratio.
@article{arxiv.2605.03593,
title = {Pressure induced Electronic and Structural Transition in Ba$_2$NiTeO$_6$},
author = {Bidisha Mukherjee and Supratik Mukherjee and Mrinmay Sahu and Bhagyashri Giri and A C Gracia Castro and G Vaitheeswaran and Konstantin Glazyrin and Goutam Dev Mukherjee},
journal= {arXiv preprint arXiv:2605.03593},
year = {2026}
}