Magnetic Transition in $\rm LaVO_{3} /LaTiO_{3}$ superlattice: A DFT+MC study

TL;DR

This study investigates magnetic phase transitions in a LaVO3/LaTiO3 superlattice using DFT and Monte Carlo simulations, revealing how interlayer coupling influences magnetic ordering and phase transitions.

Contribution

It combines ab-initio DFT calculations with Monte Carlo simulations to analyze magnetic transitions in a superlattice, highlighting the role of interlayer coupling.

Findings

Independent magnetic ordering in layers without interlayer coupling.

Interlayer coupling induces a single magnetic phase transition.

Identification of C-type antiferromagnetic phase in the superlattice.

Abstract

Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ 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 $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ 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.