Half metallic ferromagnetism and optoelectronic characteristics of V doped BaTiO3compound: a DFT study

• Published in: Journal of Ovonic Research 2021-09, Vol.17 (5), p.461-469
• Main Authors: Sohail, A., Aldaghfag, S. A., Butt, M. K., Zahid, M., Yaseen, M., Iqbal, J., Misbah, Ishfaq, M., Dahshan, A.
• Format: Article
• Language: English
• ISSN: 1584-9953; 1584-9953
• DOI: 10.15251/JOR.2021.175.461

The effect of vanadium (V) doping with various concentrations (x= 12.50%, 25%, 50%, 75%) on the physical properties ofBaTiO3perovskite is examined using the spin polarized theory.The electronic band structure (BS) for both states reveal that all Ba0.875V0.125TiO3, Ba0.75V0.25TiO3,Ba0.5V0.5TiO3 and Ba0.25V0.75TiO3 compounds are half-metallic ferromagnetic (HMF) materials. The results showed that V play a significant role in the HMF behavior ofBa1-xVxTiO3compound. In addition, the magnetic characteristics confirm the integer values of magnetic moment of all mentioned compounds. In optical properties, reflectivity R (ω), optical absorption α (ω), dielectric function ɛ (ω), extinction coefficient k (ω), and refractive index n (ω) are also calculated. The complete set of optical parameters suggests the use of mentioned material in the visible-ultra violet optoelectronics devices. Based on the half metallic (HM) results of V doped BaTiO3 is capable for spintronics applications.