Strain driven sequential magnetic transitions in strained GdTiO3 on compressive substrates: a first-principles study

TL;DR

This study uses first-principles calculations to explore how compressive strain influences the magnetic and electronic properties of GdTiO3, revealing strain-induced magnetic transitions and persistent insulating behavior.

Contribution

It provides new insights into strain-driven magnetic phase transitions in GdTiO3, differing from similar titanates, and highlights the conditions for different magnetic ground states.

Findings

GdTiO3 transitions from ferromagnetic to G-type antiferromagnetic under strain.

The magnetic ground state depends on the magnitude of in-plane compressive strain.

GdTiO3 remains insulating despite strain-induced magnetic changes.

Abstract

The compressive strain effects on the magnetic ground state and electronic structure of strained GdTiO 3 have been studied by the first-principles method. Different from the congeneric YTiO3 and LaTiO3 cases both of which becomes the A-type antiferromagnetism on the (001) LaAlO3 substrate despite their contrastive magnetism, the ground state of strained GdTiO3 on the LaAlO3 substrate changes from the original ferromagnetism to G-type antiferromagnetim, instead of the A-type one although Gd 3+ is between Y3+ and La3+. Only when the in-plane compressive strain is large enough, e.g. on the (001) YAlO3 substrate, the ground state finally becomes the A-type one. The band structure calculation shows that these compressive strained GdTiO3 remain insulating, although the band gap changes a little in these strained GdTiO3.