Defect-induced modulation of magnetic, electronic and optical properties of double perovskite oxide La$_2$CoMnO$_6$

TL;DR

This study uses first principles calculations to explore how defects and doping affect the magnetic, electronic, and optical properties of La$_2$CoMnO$_6$, revealing defect-induced half-metallicity, changes in insulating behavior, and enhanced optical activity.

Contribution

It provides new insights into defect and doping effects on La$_2$CoMnO$_6$, highlighting how they modulate its magnetic, electronic, and optical properties, including optical birefringence.

Findings

Defects increase antisite disorder and influence magnetic properties.

Hole doping induces half-metallicity, while electron doping restores insulating behavior.

Defects enhance optical birefringence, making the material suitable for optical applications.

Abstract

Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at 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 magnetodielectric 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.