相关论文: Structural Distortions and Ferroelectricity in Ant…

Based on density functional theory calculations, we elucidated the origin of multifunctional properties for cubic antiperovskites with noncollinear magnetic ground states, which can be attributed to strong isotropic and anisotropic…

Layered perovskites are a versatile class of ferroelectrics with their structural anisotropy reflected in unusual electrostatics that give rise to exceptional ferroelectric properties. These materials fall into four main families:…

My study is about Halide Perovskites (HaPs) and focuses the fundamental structural, chemical and dielectric properties of HaPs in reference to their PV-related properties. * I present my main research model: HaP single-crystals - their…

We report a systematic first-principles study based on density functional theory (DFT) of the structural and ferroelectric properties of the $R_2$Ti$_2$O$_{7}$ perovskite-related oxides with $R=$ La, Ce, Pr, and Nd. We show that, in all…

In ABO3 perovskites, oxygen octahedron rotations are common structural distortions that can promote large ferroelectricity in BiFeO3 with an R3c structure [1], but suppress ferroelectricity in CaTiO3 with a Pbnm symmetry [2]. For many…

We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported…

The possibility that metals may support ferroelectricity is an open issue. Anderson and Blount showed that certain martensitic transitions involve inversion symmetry breaking and the formal existence of a polar axis, so 'metallic…

A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…

We report on the electronic structure of the perovskite oxide CaCrO3 using valence-band, core-level, and Cr 2p - 3d resonant photoemission spectroscopy (PES). Despite its antiferromagnetic order, a clear Fermi edge characteristic of a metal…

Doubling the perovskite cell (double perovskite) has been found to open new possibilities for engineering functional materials, magnetic materials in particular. This route should be applicable to the antiperovskite (aPV) class. In the…

Antiperovskite derivatives have recently emerged as promising lead-free alternatives to halide perovskites for optoelectronic applications. Here, using a comprehensive first-principles calculations including density functional perturbation…

By means of magnetic, specific heat and pyroelectric measurements, we report on magnetic ferroelectricity in the quadruple perovskite \namno, characterized by a canted antiferromagnetic (AFM) CE structure. Surprisingly, ferroelectricity is…

We demonstrate fabrication of atomically sharp interfaces between nitride antiperovskite Mn$_{3}$GaN and oxide perovskites (La$_{0.3}$Sr$_{0.7}$)(Al$_{0.65}$Ta$_{0.35}$)O$_{3}$ (LSAT) and SrTiO$_{3}$ as paradigms of…

Extensive studies have been performed on layered compounds, ranging from layered cuprates to van der Waals materials with critical issues of intergrowths and stacking faults. However, such structures have been studied less because of…

Metal halide perovskites have shown extraordinary performance in solar energy conversion technologies. They have been classified as "soft semiconductors" due to their flexible corner-sharing octahedral networks and polymorphous nature.…

High-temperature electronic materials are in constant demand as the required operational range for various industries increases. Here we design $(A,A^\prime)B_2$O$_6$ perovskite oxides with [111] ``rock salt" $A$-site cation order and…

Oxygen vacancy ordering in perovskite-type transition-metal oxides plays an important role in the emergence of exotic electronic properties, as typified by superconducting cuprates. In this study, we predict the stability of…

There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed…

Halide perovskites, with prototype cubic phase ABX3, undergo various phase transitions accompanied by rigid rotations of corner-sharing BX6 octahedra. Using first-principles density functional theory calculations, we have performed a…

The influence of pressure on the hydrogen bond ordering in the perovskite metal-organic framework [(CH3)2NH2]Mn(HCOO)3 has been investigated by dielectric, pyroelectric adn magnetic measurements in a piston-cylinder cell. Under ambient…