First-principles calculation of the electronic and optical properties of BiRhO<sub>3</sub> compound

Murat Aycibin; Naciye ECE; Murat Aycibin; Naciye ECE

doi:10.3934/matersci.2017.4.894

AIMS Materials Science

2017, Volume 4, Issue 4: 894-904. doi: 10.3934/matersci.2017.4.894

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First-principles calculation of the electronic and optical properties of BiRhO₃ compound

Murat Aycibin ^,,
Naciye ECE

Department of Physics, Faculty of Science, Van Yuzuncu Yil University, 65080 Van, Turkey

Received: 08 June 2017 Accepted: 10 August 2017 Published: 14 August 2017

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.
- BiRhO₃,
- electronic structure,
- lattice constant,
- density of states,
- Wien2K
Citation: Murat Aycibin, Naciye ECE. First-principles calculation of the electronic and optical properties of BiRhO3 compound[J]. AIMS Materials Science, 2017, 4(4): 894-904. doi: 10.3934/matersci.2017.4.894

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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.

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