相关论文: Hexagonal $ABC$ as semiconducting ferroelectrics

Polar metals based on binary and ternary compounds have been demonstrated in literature. Here, we propose a design principle for ferroelectric-like elemental polar metals and relate it to real materials. The design principle is that, to be…

Using first-principles methods, we predict the energy landscape and ferroelectric states of double perovskites of the form AA$'$BB$'$O$_6$ in which the atoms on both the A and B sites are arranged in rock-salt order. While we are not aware…

The interplay between ferroelectricity and band topology can give rise to a wide range of both fundamental and applied research. Here, we map out the emergence of nontrivial corner states in two-dimensional ferroelectrics, and remarkably…

The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO$_2$) as an example. Low free energy phases at various pressures and temperatures are…

The recent development of MBE techniques for growth of III-V ferromagnetic semiconductors has created materials with exceptional promise in spintronics, i.e. electronics that exploit carrier spin polarization. Among the most carefully…

The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…

The structural, electrical, optical, and mechanical characteristics of the lead-free halide double perovskites Cs2NaTlX6 X = F, Cl, Br are calculated by utilizing PBE functional within generalized gradient approximation GGA under the…

Macroscopic descriptions of ferroelectrics have an obvious appeal in terms of efficiency and physical intuition. Their predictive power, however, has often been thwarted by the lack of a systematicp rocedure to extract the relevant…

We have proposed the phenomenological description of dielectric hysteresis loops in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach and shown that…

Cr2Ge2Te6 is an intrinsic ferromagnetic semiconductor with van der Waals type layered structure, thus represents a promising material for novel electronic and spintronic devices. Here we combine scanning tunneling microscopy and…

We have proposed the phenomenological description of polarization switching peculiarities in ferroelectric semiconductors with charged defects and prevailing extrinsic conductivity. Exactly we have modified Landau-Ginsburg approach shown…

A modified model of metal-semiconductor contacts is applied to analyze the capacitance-voltage and current-voltage characteristics of metal-ferroelectric-metal structures. The ferroelectric polarization is considered as a sheet of surface…

We present a first principle study of new class of high-$T_c$ half-heusler ferromagnets NiCrZ (Z = Si, P, Ge, As, Te). The structure and magnetic properties are investigated through the calculation of the electronic structure, equilibrium…

Domain walls in ferroelectrics exhibit a plethora of phases and functionalities not found in the bulk. The interplay of electrostatic, chemical, topological, and distortive inhomogeneities at the walls can be so complex, however, that this…

Superconducting high-entropy alloys (HEAs) are a newly burgeoning field of unconventional superconductors and raise intriguing questions about the presence of superconductivity in highly disordered systems, which lack regular phonon modes.…

Hafnia ferroelectrics combine technological promise and unprecedented behaviors. Their peculiarity stems from the many active extrinsic mechanisms that contribute to their properties and from a continuously growing number of novel intrinsic…

By means of first-principles calculations, we predict two new types of partially hydrogenated graphene systems: C$_{6}$H$_{1}$ and C$_{6}$H$_{5}$, which are shown to be ferromagnetic (FM) semimetal and FM narrow-gap semiconductor,…

All known proper ferroelectrics are unable to polarize normal to a surface or interface if the resulting depolarization field is unscreened, but there is no fundamental principle that enforces this behavior. In this work, we introduce…

We report detailed studies on ferromagnet--superconductor bilayer structures. Epitaxial bilayer structures of half metal--colossal magnetoresistive La$_{\mathrm{2/3}}$Ca$_{\mathrm{1/3}}$MnO$_{\mathrm{3}}$ (HM--CMR) and…

We report the results of first-principles electronic-structure calculations for superconducting Ba6C60. Unlike the A3C60 superconductors, this new compound shows strong Ba-C hybridization in the valence and conduction regions, mixed…