S. T. Ahams

O 2p-Hf 5d Band-edge Chemistry and Optical Response in Cubic BaHfO3: A First-principles Study

J. S. Madugu, J. B. Yerima & S. T. Ahams · Asian Journal of Physical and Chemical Sciences · 2026

In this article, four electronic-structure, density-of-states, projected-density-of-states and dielectric/optical datasets were studied to identify the microscopic O 2p−Hf 5d origin of the electronic gap in cubic BaHfO3 and evaluate the reliability of the optical post-processing...