Spin-polaron formation and magnetic state diagram in La doped $CaMnO_3$

Abstract

$La_xCa_{1-x}MnO_3$ (LCMO) has been studied in the framework of density functional theory (DFT) using Hubbard-U correction. We show that the formation of spin-polarons of different configurations is possible in the G-type antiferromagentic phase. We also show that the spin-polaron (SP) solutions are stabilized due to an interplay of magnetic and lattice effects at lower La concentrations and mostly due to the lattice contribution at larger concentrations. Our results indicate that the development of SPs is unfavorable in the C- and A-type antiferromagnetic phases. The theoretically obtained magnetic state diagram is in good agreement with previously reported experimental results