Related papers: Prediction of an Extended Ferroelectric Clathrate
Geometrically frustrated structures combined with competing exchange interactions that have different magnitudes are known ingredients for achieving exotic properties. Herein, we studied detailed structural, magnetic, thermal (specific…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…
Type-I clathrate compounds have attracted a great deal of interest in connection with the search for efficient thermoelectric materials. These compounds constitute networked cages consisting of nano-scale tetrakaidecahedrons (14 hedrons)…
The recent discovery of magnetic ordering in two-dimension has lead to colossal efforts to find atomically thin materials that order at high temperatures. However, due to fundamental spin fluctuation in reduced dimension, the…
To obtain room temperature ferromagnetic semiconductors is one of big challenges in science, and also premises essentially to realize room temperature quantum anomalous Hall effect (QAHE), both of which are quite expected for a long time.…
Ferroelectricity usually fades away when materials are thinned down below a critical value. Employing the first-principles density functional theory and modern theory of polarization, we show that the unique ionic-potential anharmonicity…
The ferroelectric nematic phase (NF) is a recently discovered phase of matter in which the orientational order of the conventional nematic liquid crystal state is augmented with polar order. Atomistic simulations suggest that the polar NF…
Ferroelectrics are attractive candidate materials for environmentally friendly solid state refrigeration free of greenhouse gases. Their thermal response upon variations of external electric fields is largest in the vicinity of their phase…
A ferroelectric is a material with a polar structure whose polarity can be reversed by applying an electric field. In metals, the itinerant electrons tend to screen electrostatic forces between ions, helping to explain why polar metals are…
Ferroelectricity occurs in crystals with broken spatial inversion symmetry. In conventional perovskite oxides, concerted ionic displacements within a three-dimensional network of transition metal-oxygen polyhedra (MOx) manifest spontaneous…
Thermoelectric properties of the type-I clathrates Ba$_8$Cu$_x$Si$_{46-x}$ ($3.6 \leq x \leq 7$, $x$ = nominal Cu content) are investigated both experimentally and theoretically. The polycrystalline samples are prepared either by melting,…
A novel lead-free tungsten bronze type ceramic Sr5BiTi3Nb7O30, was prepared by a conventional solid-state reaction route. The room-temperature crystal structure shows an average structure with centro-symmetric space group P4/mbm identified…
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of this family containing up to two different metal atoms. A…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
Ferroelectrics remain in the focus of scientific attention for decades owing to their fundamental and practical appeal. Recently, ferroelectricity has been demonstrated in semiconducting halide perovskites, offering both a rare combination…
Self-assembling organic polymers and copper-oxide compounds are two classes of "strange" superconductors, whose challenging behavior does not comply with the traditional picture of Bardeen, Cooper, and Schrieffer (BCS) superconductivity in…
We investigated the ferroelectric properties of strontium titanate (STO) thin films deposited on SrTiO3 (001) substrate with SrRuO3 electrodes. The STO layer was grown coherently on the SrTiO3 substrate without in-plane lattice relaxation,…
The physical properties of polycrystalline Ce3-xTe4 were investigated by measurements of the thermoelectric properties, Hall coefficient, heat capacity, and magnetization. The fully-filled, metallic x=0 compound displays a soft…
Low-dimensional ferroelectricity has attracted tremendous attention due to its huge potential in device applications. Here, based on first-principles calculations, we predict the existence of spontaneous in-plane electrical polarization and…