First principles calculations of the magnetic properties of PbTi<sub>1−<i>x</i></sub>Mn<sub><i>x</i></sub>O<sub>3</sub>
N. A. Ismayilova, S. H. Jabarov
Abstract
Electronic, optical, and magnetic properties of the Mn-doped PbTiO 3 compound were investigated by using density functional theory (DFT). We revealed that this compound has an indirect band gap of 3.01 eV. The calculated complex dielectric functions were in good agreement with the available experimental results. Our calculation demonstrated that Mn substitution changes the nonspin-polarized state of pure PbTiO 3 to the spin-polarized state. O and Pb vacancies do not exhibit magnetism. However, Ti vacancies cause magnetism in the crystal, and the calculated magnetic moment was 1.68 µB.
Topics & Concepts
MagnetismPhysicsDensity functional theoryCondensed matter physicsMagnetic momentDielectricBand gapElectronic structureDopingAtomic physicsQuantum mechanicsMultiferroics and related materialsFerroelectric and Piezoelectric MaterialsMagnetic and transport properties of perovskites and related materials