First Principles Study of Structural, Electronic and Magnetic Properties of La₂CoMnO₆₋x and LaSrCoMnO₆₋x, where x = 0.8

Shipra, Sai (2019) First Principles Study of Structural, Electronic and Magnetic Properties of La₂CoMnO₆₋x and LaSrCoMnO₆₋x, where x = 0.8. Masters thesis, Indian Institute of Science Education and Research Kolkata.

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Abstract

In this report we present our studies on the effect of oxygen-site vacancy on the electronic structure and magnetic properties of La₂CoMnO₆ (LCMO) and LaSrCoMnO₆ (LSCMO). Previous studies show that the incorporation of Sr in LCMO enhances anti-site disorder in addition to bringing about pronounced effect on the crystal structure and electronic properties of the system. Co²⁺ which is found in the high spin state in LCMO, is found to get modified in the presence of Sr. However, the valence state of Mn is found to be robust against Sr doping. In the present study we find that when vacancy is introduced at the O-site of LCMO and LSCMO, the charge neutrality is achieved by Mn⁴⁺ converting to Mn³⁺, however the oxidation state of Co is found to remain unchanged with O-site vacancy. Therefore, to summarize, our calculations find that hole doping is found to affect Co ions, whereas electron doping affects Mn ions.

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