Magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ from first-principles density functional calculations

TL;DR

This study uses first-principles density functional calculations to explore the magnetic phases, electronic structure, and effects of doping and pressure in electron-doped Sr$_{1-x}$La$_x$CuO$_2$, aligning with experimental observations.

Contribution

It provides a detailed theoretical analysis of magnetic phases and electronic properties of Sr$_{1-x}$La$_x$CuO$_2$, including the impact of doping and pressure, which was not comprehensively studied before.

Findings

Antiferromagnetic parent state and metallic transition are confirmed.

Lattice evolution with doping and pressure matches experimental data.

Increase in density of states at Fermi level suggests magnetic fluctuations.

Abstract

The magnetic phases of electron-doped infinite-layer Sr$_{1-x}$La$_x$CuO$_2$ are elucidated by first-principles density functional calculations. The antiferromagnetic parent state, metallic transition, as well as lattice evolution with doping and pressure are found to be consistent with experiments. The specific heat coefficient $\gamma$, magnetic exchange coupling $J$, as well as the density of states at Fermi level $N(0)$ of low-energy states with multiple magnetic configurations are investigated. We highlight a subset of such states in which we note an increase in $N(0)$ to suggest the interesting effects of magnetic fluctuations and La substitution on the electronic structure of this material.