Electron doping and correlation effects on crystal, electronic and magnetic structures of A$_2$NRuO$_6$ (A2 = Ba$_2$, BaLa; N = V, Cr, Fe)

TL;DR

This study uses density functional theory to explore how electron doping affects the crystal, electronic, and magnetic properties of A2NRuO6 double perovskites, revealing changes in conductivity and magnetic order.

Contribution

It provides new insights into the electronic and magnetic behavior of A2NRuO6 compounds under doping, highlighting the effects of electron correlation and cation substitution.

Findings

Ba2NRuO6 exhibits different electronic behaviors depending on N (V, Cr, Fe).

All compounds are cubic with Fm-3m symmetry and specific tilt systems.

Magnetic structures vary from ferrimagnetic to ferromagnetic depending on N.

Abstract

Density functional methods have been used to study the crystal, electronic and magnetic structures of new ordered double perovskites A2NRuO6 (A2 = Ba2, BaLa; N = V, Cr, Fe). In the doped compounds, the A-site was replaced by 1:1 of Ba and La cations, BaLaNRuO6. All compounds of A2NRuO6 crystallize in cubic symmetry with space group Fm-3m and tilt system a0a0a0. The electronic and magnetic calculations were performed by the full-potential linear muffin-tin orbital method using both the generalized gradient approximation and GGA plus on-site electron correlation effect GGA+U. In GGA, Ba2NRuO6 shows half-metallic, semiconducting and metallic behavior for N = V, Cr, Fe, respectively, completely change to half-metallic when A2 = BaLa. While, GGA+U method yields clearly half-metallic in all compounds, except for Ba2FeRuO6, shows an insulating behavior. Also, the results of magnetic structures calculations reveal that the A2NRuO6 compounds have ferrimagnetic nature if N = V and Cr, switch to ferromagnetic when N = Fe. The V3+, Cr3+, Fe3+ and Ru5+ ions are in high spin magnetic moments states due to the antiferromagnetic coupling.