Magnetic Transition in $\mathrm{LaV}{\mathrm{O}}_3/LaTi{\mathrm{O}}_3$ superlattice: A DFT+MC study

Abstract

Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\mathrm{LaTi}{\mathrm{O}}_3$ and $\mathrm{LaV}{\mathrm{O}}_3$ alternately, using ab-initio density functional theory (DFT) and Monte-Carlo (MC) simulations. DFT derived intra-layer and inter-layer exchange interaction parameters were used for the MC simulations on a Ising spin model Hamiltonian. Two sharp peaks observed in specific heat without the interlayer exchange coupling indicate two independent magnetic ordering in $\mathrm{LaTi}{\mathrm{O}}_3$ and $\mathrm{LaV}{\mathrm{O}}_3$ layers at different temperatures. Inclusion of interlayer coupling leads to one sharp peak at higher temperature with a broad hump like feature at lower temperature in specific heat indicating a single magnetic phase transition to $C$-type antiferromagnetic phase in the superlattice.

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