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

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

Topical Section: Optical/Electronic/Magnetic properties

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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References

1. Hippel Av, Breckenridge RG, Chesley FG, et al. (1946) High dielectric constant ceramics. Ind Eng Chem 38: 1097–1109.    

2. Wul B, Goldman JM (1945) Ferroelectric switching in BaTiO3 ceramics. C R Acad Sci URSS 51: 21.

3. Ye ZG (2008) Handbook of Advanced Dielectric, Piezoelectric and Ferroelectric Materials: Synthesis, properties and applications, Abington Hall, Abington: Woodhead Publishing Limited.

4. Haertling GH (1999) Ferroelectric ceramics: History and technology. J Am Ceram Soc 82: 797–818.    

5. Izyumskaya N, Alivov Y, Morkoc H (2009) Oxides, Oxides, and More Oxides: High-κ Oxides, Ferroelectrics, Ferromagnetics, and Multiferroics. Crit Rev Solid State 34: 89–179.    

6. Rodel J, Jo W, Seifert KTP, et al. (2009) Perspective on the Development of Lead-free Piezoceramics. J Am Ceram Soc 92: 1153–1177.    

7. Baettig P, Schelle CF, LeSar R, et al. (2005) Theoretical prediction of new high-performance lead-free piezoelectrics. Chem Mater 17: 1376–1380.    

8. Zylberberg J, Belik AA, Takayama-Muromachi E, et al. (2007) Bismuth aluminate BiAlO3: A new lead-free High-TC piezo-/ferroelectric. 2007 Sixteenth IEEE International Symposium on the Applications of Ferroelectrics, 665–666.

9. Zou TT, Wang XH, Wang H, et al. (2008) Bulk dense fine-grain (1−x)BiScO3xPbTiO3 ceramics with high piezoelectric coefficient. Appl Phys Lett 93: 192913.    

10. Yaakob MK, Taib MFM, Deni MSM, et al. (2013) First principle study on structural, elastic and electronic properties of cubic BiFeO3. Ceram Int 39: S283–S286.    

11. Wang J, Neaton JB, Zheng H, et al. (2003) Epitaxial BiFeO3 multiferroic thin film heterostructures. Science 299: 1719–1722.    

12. Catalan G, Scott JF (2009) Physics and Applications of Bismuth Ferrite. Adv Mater 21: 2463–2485.    

13. Chi ZH, Xiao CJ, Feng SM, et al. (2005) Manifestation of ferroelectromagnetism in multiferroic BiMnO3. J Appl Phys 98: 103519.    

14. Hill NA, Rabe KM (1999) First-principles investigation of ferromagnetism and ferroelectricity in bismuth manganite. Phys Rev B 59: 8759–8769.    

15. Belik AA, Iikubo S, Kodama K, et al. (2006) Neutron powder diffraction study on the crystal and magnetic structures of BiCoO3. Chem Mater 18: 798–803.    

16. Hill NA, Battig P, Daul C (2002) First principles search for multiferroism in BiCrO3. J Phys Chem B 106: 3383–3388.    

17. Dragomir M, Valant M (2013) Synthesis peculiarities of BiVO3 perovskite. Ceram Int 39: 5963–5966.    

18. Belik AA (2012) Polar and nonpolar phases of BiMO3: A review. J Solid State Chem 195: 32–40.    

19. Yi W, Liang QF, Matsushita Y, et al. (2013) Crystal structure and properties of high-pressure-synthesized BiRhO3, LuRhO3, and NdRhO3. J Solid State Chem 200: 271–278.    

20. Li X, Liu QQ, Han W, et al. (2013) Synthesis and Structural Stability of BiRhO3 at High Pressure. Int J Mod Phys B 27: 1362021.    

21. Kennedy BJ (1997) Structural trends in Bi containing pyrochlores: The structure of Bi2Rh2O7−δ. Mater Res Bull 32: 479–483.    

22. Longo JM, Raccah PM, Kafalas JA, et al. (1972) Preparation and Structure of a Pyrochlore and Perovskite in the BiRhO3+x System. Mater Res Bull 7: 137–146.    

23. Andersen OK (1975) Linear methods in band theory. Phys Rev B 12: 3060.    

24. Blaha P, Schwarz K, Madsen G, et al. (2001) An Augmented Plane Wave Plus Local Orbital Program for Calculating the Crystal Properties, ISBN 3-9501031-1-2.

25. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77: 3865–3868.    

26. Wu ZG, Cohen RE (2006) More accurate generalized gradient approximation for solids. Phys Rev B 73: 235116.    

27. Perdew JP, Ruzsinszky A, Csonka GI, et al. (2008) Restoring the density-gradient expansion for exchange in solids and surfaces. Phys Rev Lett 100: 136406.    

28. Oka K, Yamada I, Azuma M, et al. (2008) Magnetic ground-state of perovskite PbVO3 with large tetragonal distortion. Inorg Chem 47: 7355–7359.    

29. Birch F (1947) Finite Elastic Strain of Cubic Crystals. Phys Rev 71: 809–824.    

30. Kokalj A (2003) Computer graphics and graphical user interfaces as tools in simulations of matter at the atomic scale. Comp Mater Sci 28: 155–168.    

Copyright Info: © 2017, Murat Aycibin, et al., licensee AIMS Press. This is an open access article distributed under the terms of the Creative Commons Attribution Licese (http://creativecommons.org/licenses/by/4.0)

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