相关论文: Recent progress in first-principles studies of mag…

In this concept paper, the development of strategies for the integration of first-principles methods with crystallographic database mining for the discovery and design of novel ferroelectric materials is discussed, drawing on the results…

Antiferromagnetic materials could represent the future of spintronic applications thanks to the numerous interesting features they combine: they are robust against perturbation due to magnetic fields, produce no stray fields, display…

Although the development of spintronic devices has advanced significantly over the past decade with the use of ferromagnetic materials, the extensive implementation of such devices has been limited by the notable drawbacks of these…

We have studied the structural phase transition of multiferroic YMnO$_3$ from first principles. Using group-theoretical analysis and first-principles density functional calculations of the total energy and phonons, we perform a systematic…

We show that inducing structural softness in regular magnetoelectric (ME) multiferroics -- i.e., tuning the materials to make their structure strongly reactive to applied fields -- makes it possible to obtain very large ME effects. We…

Ferroelectric materials have remained one of the foci of condensed matter physics and materials science for over 50 years. In the last 20 years, the development of voltage-modulated scanning probe microscopy techniques, exemplified by…

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…

The coexistence and coupling between magnetization and electric polarization in multiferroic materials provide extra degrees of freedom for creating next-generation memory devices. A variety of concepts of multiferroic or magnetoelectric…

Multiferroics are materials with coexisting electric and magnetic orders that are of central importance for fundamental research and technological applications. Unfortunately, intrinsic multiferroics that operate at room temperature remain…

We present compelling theoretical results showing that fused azulene molecules are strong candidates for exhibiting room temperature multiferroic behavior, i.e., having both, ferroelectric and ferromagnetic properties. If this is…

A first-principles method, based on density functional perturbation theory, is presented for computing the leading order tunability of high-dielectric-constant materials.

The demand for high-density storage is urgent in the current era of data explosion. Recently, several single-molecule (-atom) magnets/ferroelectrics have been reported to be promising candidates for high-density storage. As another…

We report that CaMn$_7$O$_{12}$ is a new magnetic multiferroic material. The appearance of a ferroelectric polarization coinciding with the magnetic phase transition ($\sim90$ K) suggests the presence of ferroelectricity induced by…

We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated…

Multiferroics, where two or more ferroic order parameters coexist, is one of the hottest fields in condensed matter physics and materials science[1-9]. However, the coexistence of magnetism and conventional ferroelectricity is physically…

Over the last two decades, the research activities on magnetocalorics have been exponentially increased leading to the discovery of a wide category of materials including intermetallics and oxides. Even though the reported materials were…

The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…

We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…

Multiferroic materials are potential to be applied in novel magnetoelectric devices, for example, high-density non-volatile storage. Last decades, research on multiferroic materials was focused on three-dimensional (3D) materials. However,…

We present a first-principles scheme for computing the magnetoelectric response of multiferroics. We apply our method to BiFeO3 (BFO) and related compounds in which Fe is substituted by other magnetic species. We show that under certain…