We present an overview of the current interest in non-collinear magnetism in multiferroic
perovskite crystals. We first describe the different microscopic mechanisms giving rise to the …

A novel stable crystal structure is discovered in a variety of ABO 3, ABF 3, and A 2 O 3
compounds, via the use of first principles. This novel structure appears under hydrostatic …

Recent theoretical studies predict the suppressed ferroelectric instability in orthorhombic P
nma perovskites and experimental evidence is due. We observed significant softening at …

In this study, based on first principles calculations, we investigated the vibrational and
electronic structure of the antiperovskite oxide Ba 3 SiO. The low temperature Pbnm …

The GdFeO3-type perovskite NaFeF3 transforms to CaIrO3-type postperovskite at pressures
as low as 9 GPa at room temperature. The details of such a transition were investigated by in …

Antiferromagnetic antiperovskites, where magnetically active 3 d metal cations are placed in
the octahedral corners of a perovskite structure, are in the spotlight due to their intertwined …

Using first-principles calculations, we investigated the magnetic, electronic, and structural
properties of oxygen-substituted NaMnF 3 (NaMnF 1.5 O 1.5) with in-plane biaxial strain. For …

We perform the first-principles calculations combined with the particle swarm optimization
algorithm to investigate the high-pressure phase diagrams of Na F 3 (= Mn, Ni, Zn). Two …

In the last decades, multifunctional single-crystals that show multiferroic and magnetoelectric
responses have attracted considerable attention due to the potential applications and …

Recent theoretical studies predict potential multiferroicity in ABF 3 fluoroperovskites,
challenging their experimental confirmations. Here, we show that magnetic manganese …