First-Principles Calculation of the Electronic and Optical Properties of Birho3 Compound

Abstract

Nowadays, most of the ferroelectric materials have lead element in their formula. Having the lead element as an ingredient is hazardous both human life and environment. For safety reason, we have to replace lead-based compound with lead-free based one. Bismuth-based ferroelectric materials are one of the lead-free ferroelectric compounds. In this paper, we studied BiRhO3 compound belongs to bismuth-based family. We calculated and analyzed BiRhO3 physical properties such as electronic, structural and optical. According to our result, BiRhO3 is classified as a semiconductor with narrow band gap, 0.3 eV, with indirect transition. Moreover, its optical constant depends on choosing axes due to structure type.