Related papers: Theoretical study of ferroelectric potassium nitra…
Perovskite-type ternary nitrides with predicted exciting ferroelectricity and many other outstanding properties hold great promise to be an emerging class of advanced ferroelectrics for manufacturing diverse technologically important…
Polar materials can host a variety of topologically significant magnetic phases, which often emerge from a modulated magnetic ground state. Relatively few noncentrosymmetric tetragonal materials have been shown to host topological spin…
Fluorite ferroelectrics are exciting candidates for next-generation non-volatile memory devices because their unique ferroelectric mechanism, which arises from unconventional oxygen displacements, permits ferroelectricity with minimal…
In order to understand the physical hysteresis loops clearly, we constructed a novel model, which is combined with the electric field, the temperature, and the stress as one synthetically parameter. This model revealed the shape of…
Magnetoelectric multiferroics are key materials for next-generation spintronic devices due to their entangled magnetic and ferroelectric properties. Spiral multiferroics possess ferroelectric polarization and are particularly promising for…
The temperature evolution of the crystal and magnetic structures of ferroelectric sulfide AgCrS2 have been investigated by means of neutron scattering. AgCrS2 undergoes at TN = 41.6 K a first-order phase transition, from a paramagnetic…
The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…
An order parameter with broken polarization symmetry is proposed for the pressure-induced molecular dissociation transitions in nitrogen. The experimental dissociative transition pressure dependence of the calculated order parameter is well…
High-temperature phase behavior in the system LixNa1-xNbO3 has been studied by using high-resolution powder neutron diffraction. Each of the three compositions studied in the Na-rich part of the phase diagram (x = 0.03, 0.08 and 0.12) shows…
We propose a novel ferroelectric switchable altermagnetism effect, the reversal of ferroelectric polarization is coupled to the switching of altermagnetic spin splitting. We demonstrate the design principles for the ferroelectric…
Ferroelastic twin walls in nonpolar materials can give rise to a spontaneous polarization due to symmetry breaking. Nevertheless, the bi-stable polarity of twin walls and its reversal have not yet been demonstrated. Here, we report that the…
We model changes of magnetic ordering in Mn-antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a non-collinear spin-polarised density functional theory to compare the response of the…
Two-dimensional (2D) layered magnetic materials are generating a great amount of interest for the next generation of electronic devices thanks to their remarkable properties associated to spin dynamics. The recently discovered layered…
Surface and ferroelectric properties of PbTiO$_3$ thin films are investigated using an interatomic potential approach with parameters computed from first-principles calculations. We show that a model developed for the bulk describes…
The magnetic properties of single crystalline EuPtGe$_3$, crystallizing in the non-centrosymmetric BaNiSn$_3$-type crystal structure, have been studied by means of magnetisation, electrical resistivity, heat capacity and $^{151}$Eu…
Neutron scattering techniques have been used to study the relaxor ferroelectric 0.68PbMg1/3Nb2/3O3-0.32PbTiO3 denoted in this paper as 0.68PMN-0.32PT. On cooling, these relaxor ferroelectrics have a long-range ordered ferroelectric phase…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
Recent progress in the field of multiferroics led to the discovery of many new materials in which ferroelectricity is induced by cycloidal spiral orders. The direction of the electric polarization is typically constrained by spin…
The behaviour of the cross-sectional polarization field is explored for thin nanowires of barium titanate from first-principles calculations. Topological defects of different winding numbers have been obtained, beyond the known textures in…
The (001) surfaces of polar perovskites BaTiO$_3$ and PbTiO$_3$ have been studied from first principles at T=0 K. For both cases of polarization, the most stable TiO-terminated interfaces show intrinsic ferroelectricity. In the topmost…