Magneto-electric multiferroics: designing new materials from first-principles calculations

Abstract

<jats:title>Abstract</jats:title> <jats:p>In parallel with the revival of interest for magneto-electric multiferroic materials in the beginning of the century, <jats:italic>first-principles</jats:italic> simulations have grown incredibly in efficiency during the last two decades. Density functional theory calculations, in particular, have so become a must-have tool for physicists and chemists in the multiferroic community. While these calculations were originally used to support and explain experimental behaviour, their interest has progressively moved to the design of novel magneto-electric multiferroic materials. In this article, we mainly focus on oxide perovskites, an important class of multifunctional material, and review some significant advances to which contributed <jats:italic>first-principles</jats:italic> calculations. We also briefly introduce the various theoretical developments that were at the core of all these advances.</jats:p>

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

“…The traditional mechanism of polar instability in the B site of a perovskite has been deemed difficult to combine with ferroelectricity, since the nonmagnetic d 0 character of the B site transition metal is often necessary to favor ferroelectricity (60,61). Combining polar distortion on one site and magnetism on another site such as in EuTiO3 or BiFeO3 (11,62) or moving toward improper ferroelectricity as in YMnO3 has led to magnetoelectric multiferroics (63)(64)(65). The geometrically driven polar instability demonstrated in anti-Ruddlesden-Popper structure offers an alternative opportunity for multiferroicity.…”

Multiferroic order parameters in rhombic antiferromagnets RCrO3

“…Multiferroic composites and strain-based multiferroic structures offer an efficient potential for fast and low-energy consuming spintronic technologies [1][2][3][4][5][6]. Despite the diversity factors leading to multiferroic structures, including * Authors to whom any correspondence should be addressed.…”

Ferroelectricity and multiferroicity in anti-Ruddlesden-Popper structures

“…The traditional mechanism of polar instability in the B site of a perovskite has been deemed difficult to combine with ferroelectricity since the non-magnetic d 0 character of the B site transition metal is often necessary to favor ferroelectricity [60,61]. Combining polar distortion on one site and magnetism on another site such as in EuTiO 3 or BiFeO 3 [62,11] or moving towards improper ferroelectricity as in YMnO 3 have lead to magnetoelectric multiferroics [63,64,65]. The geometrically driven polar instability demonstrated in anti-Ruddlesden-Popper structure offers an alternative opportunity for multiferroicity.…”