Defect-induced modulation of magnetic, electronic, and optical properties of the double-perovskite oxide <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>La</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CoMnO</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math>
Anasua Khan, Swastika Chatterjee, T. K. Nath, A. Taraphder
Abstract
Electron- and hole-doped ${\mathrm{La}}_{2}{\mathrm{CoMnO}}_{6}$(LCMO) are investigated using first-principles DFT calculations. Hole and electron doping are achieved, respectively, by introducing ${\mathrm{Sr}}^{2+}$ at ${\mathrm{La}}^{3+}$ sites and by inducing O-site vacancies in LCMO. Electronic structure calculations suggest that hole doping alters the charge and valence state of Co ions, whereas electron doping influences the Mn ions. Introduction of defects is found to enhance antisite disorder (ASD) at Co/Mn site, which is expected to influence the magneto-dielectric properties of the system. Our calculations suggest that while ASD and/or hole doping induces half-metallicity in LCMO, electron doping restores its insulating state. Mean-field calculations performed using exchange constants obtained by mapping DFT total energies of different collinear spin configurations onto the Ising Hamiltonian find that defects tend to reduce the Curie temperature $({T}_{C})$. Interestingly, the calculated linear optical properties of the system suggest that the material becomes optically active with high values of birefringence in the presence of defects, a property that is highly sought-after in the optical communications and laser industry.