Complex perovskite oxides exhibit a rich spectrum of properties, including magnetism,
ferroelectricity, strongly correlated electron behaviour, superconductivity and …

Materials that combine magnetic and ferroelectric properties have generated increasing
interest over the last few years, due to both their diverse properties and their potential utility …

Originating from a broken spatial inversion symmetry, ferroelectricity is a functionality of
materials with an electric dipole that can be switched by external electric fields …

Hexagonal YMnO3 shows a unique improper ferroelectricity induced by structural
trimerization. Extensive research on this system is primarily due to its candidacy for …

Second-harmonic generation (SHG) in magnetically ordered crystals is reviewed. The
symmetry of such crystals is determined by the arrangement of both the charges and the …

We have studied the structural phase transition of multiferroic Y Mn O 3 from first principles.
Using group-theoretical analysis and first-principles density functional calculations of the …

Ferroelectric domain walls hold great promise as functional two-dimensional materials
because of their unusual electronic properties. Particularly intriguing are the so-called …

The utilization of ferroelectric photovoltaic effect is thought to be an effective strategy to
design novel self-powered photodetectors. However, the low photocurrent output due to the …

Abstract Local-spin-density-functional (LSDA) calculations may be affected by severe errors
when applied to the study of magnetic and strongly correlated materials. Some of these …

We present a first-principles comparison of BaTiO 3, CaMnO 3, and YMnO 3 which reveals
the fundamental role of the d electron occupation in preventing or favoring the simultaneous …