Spontaneous Polarization and Magnetic Investigation Of BiXO3 (X=Co, Mn, Fe, V, Zn): First-Principle Study
- 254 Downloads
Spontaneous polarization and magnetic properties of BiXO3 with X = Co, Fe, Mn, V, and Zn have been studied using the full-potential, linear augmented plane wave (FP-LAPW) method with GGA and mBJ implemented in the WIEN2K code. The investigation shows that BiXO3 with X = Co, Fe, Mn, and Zn is stable in the antiferromagnetic state while for BiVO3, the magnetic stability was shown in the ferromagnetic state. The calculation shows the existence of a charge transfer between p states of oxygen and d states of Co and Fe for X = Co and Fe. The existence of Co, Fe, Mn, and V makes BiXO3 a non-absorbent compound. However, for Zn, the structure behaves as an absorbent compound especially in the visible light. We note that the spontaneous polarization is calculated with Berry phase BI and was found very close and comparable with other works.
KeywordsMagnetic materials Magnetic properties Ferroelectricity
- 1.Smolenski, G., Isupov, V., Agranovskaya, A., Kranik, N.: Sov. Phys. Solid State 2, 2651 (1961)Google Scholar
- 4.Loidl, A., von Loehneysen, H., Kalvius, M.: Multiferroics. J. Phys.: Condens. Matter 20, 430301 (2008)Google Scholar
- 10.Blaha, P., Schwarz, K., Madsen, G.K.H., Kvasnicka, D., Luitz, J.: WIEN2k, an augmented plane wave + local orbitals program for calculating crystal properties. Karlheinz Schwarz, Techn. Universität Wien, Austria (2001)Google Scholar
- 15.Naganuma, H., Yasui, S., Nishida, K., Iijima, T., Funakubo, H., Okamura, S.: J. Appl. Phys. 109, 07D917 (2011)Google Scholar