Related papers: Ab initio prediction on ferrotoroidic olivine Li4M…
We report the magnetic, dielectric and ferroelectric properties of polycrystalline iron vanadate(FeVO4), which has been recently found to exhibit multiferroicity in low temperature with noncollinear magnetic orderings. The influence of…
We have studied the magnetic structure of the ferroelectric frustrated spin-1/2 chain material LiCuVO4 in applied electric and magnetic fields using polarized neutrons. A symmetry and mean-field analysis of the data rules out the presence…
Structural, electronic and magnetic properties of Ti$_5$O$_9$ have been studied by \textit{ab initio} methods in low-, intermediate- and high-temperature phases. We have found the charge and orbital order in all three phases to be…
At ambient pressure (P) and below 5.5 K, olivine-type Mn2GeO4 hosts a multiferroic (MF) phase where a multicomponent, i.e., multi-k magnetic order generates spontaneous ferromagnetism and ferroelectricity (FE) along the c axis. Under high P…
We present a systematic high-throughput density-functional-theory investigation of the structural and magnetic stability of 312 substitutional compounds in the magnetic kagome AT6X6 family. Our screening confirms the stability of many…
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…
Commencing from the centrosymmetric MnRMnSbO$_6$ compound, we explore the realm of magnetic polar double-double perovskite oxides characterized by significant ferroelectric polarization. Employing symmetry operations, first-principles…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
We present an extensive powder and single-crystal neutron scattering investigation of the crystallographic structure and magnetic order of the frustrated metallic $f$-electron magnet UNi$_4$B. We carry out a full refinement of the…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
High quality epitaxial thin films of LaBiMn4/3Co2/3O6 perovskite were fabricated on (001)-oriented SrTiO3 and LaAlO3 substrates by the pulsed laser deposition technique. Magnetization measurements reveal a strong magnetic anisotropy and a…
A ferroelectric transition occurring simultaneously with helical spin order has been found in both the polycrystalline and single crystal samples of LiCuVO4. The system has Cu2+ spins (s=1/2) of the CuO2 chains formed of edge-sharing CuO4…
The increasing demand for energy storage solutions has spurred intensive research into next-generation battery technologies. Oxygen-ion batteries (OIBs), which leverage mixed ionic-electronic conducting (MIEC) oxides, have emerged as…
Discovering new superionic materials is essential for advancing solid-state batteries, which offer improved energy density and safety compared to the traditional lithium-ion batteries with liquid electrolytes. Conventional computational…
Combinations of non-trivial band topology and long-range magnetic order hold promise for realizations of novel spintronic phenomena, such as the quantum anomalous Hall effect and the topological magnetoelectric effect. Following theoretical…
Multiferroic materials, in which ferroelectric and magnetic ordering coexist, are of fundamental interest for the development of novel memory devices that allow for electrical writing and non-destructive magnetic readout operation. The…
We discover many new crystalline solid materials with fast single crystal Li ion conductivity at room temperature, discovered through density functional theory simulations guided by machine learning-based methods. The discovery of new solid…
The crystal growth, structure, and basic magnetic properties of TmMgGaO4 are reported. The Tm ions are located in a planar triangular lattice consisting of distorted TmO6 octahedra, while the Mg and Ga atoms randomly occupy intermediary…
The multifunctional materials with prominent properties such as electrical, ferroelectric, magnetic, optical and magneto-optical are of keen interest to several practical implications. In the roadmap of designing such materials, in the…
Recent discovery of HfO2-based and nitride-based ferroelectrics that are compatible to the semiconductor manufacturing process have revitalized the field of ferroelectric-based nanoelectronics. Guided by a simple design principle of charge…