Abstract
In the present work we have determined the band structure and the densities of states (DOS) of Tb0.5Bi0.5MnO3 in cubic phase using the density functional theory (DFT). The determination of the lattice constant was made by minimizing the energy as a function of volume. The internal coordinate of the O-atom was optimized. From these optimizations we have found that the lattice constant is 8.482Å and the bond length between Tb and O-atoms is 2.193Å and the one for Bi and O-atoms is 2.051Å. From a study of the DOS of f-Tb, eg and t2g–Mn atomic-like orbitals for each spin polarization we conclude that there exists a permanent magnetic moment of about 16Bohr magneton per unit cell. Also, a metallic behavior is displayed, and thus it is expected that ferroelectricity will disappear. Inside the conduction band, next to Fermi level, two peaks in the DOS-spin-down are observed, which are due to f-Tb. Therefore, conduction electrons will be spin-down polarized and this shows that Tb0.5Bi0.5MnO3 has possible applications in spintronics.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
