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

Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…

Ferroelectric and multiferroic materials form an important class of functional materials. Over the last twenty years, first-principles-based effective Hamiltonian approaches have been successfully developed to simulate these materials. In…

Based on recent advances in first-principles theory, we develop a general model of the band offset at metal/ferroelectric interfaces. We show that, depending on the polarization of the film, a pathological regime might occur where the…

We investigate theoretically the dynamic multiferroic response of coupled ferroelectric/ferromagnetic composites upon excitation by a photo-induced acoustic strain pulse. Two magnetoelectric mechanisms are considered: interface strain- and…

Recent theoretical and experimental progress on the study of ferrotoroidic materials is reviewed. The basic field equations are first described and then the expressions for magnetic toroidal moment and toroidization are derived. Relevant…

First-principles quasi-harmonic calculations play a very important role in mineral physics because they can accurately predict the structure and thermodynamic properties of materials at pressure and temperature conditions that are still…

A new type of multiferroicity was experimentally discovered in 2003 in a perovskite manganite TbMnO$_3$ where its ferroelectricity is induced by cycloidally ordered Mn spins. Susequently, such spin-cycloid multiferroic phase was also…

Contribution of d-electron to ferroelectricity of type-II multiferroics causes strong magneto-electric coupling and distinguishes them from the conventional type-I multiferroics. However, their therein polarization is too small because the…

Using first principles calculations, we present a magnetostructural effect in the BiFeO3-BiMnO3 nanocheckerboard that is not found in either bulk parent compound or in BiFeO3-BiMnO3 superlattices. We also demonstrate that the atomic-scale…

Magnetic materials represent an essential ingredient for the contemporary industry. Apart from common material parameters such as magnetocrystalline anisotropy, coercivity, or saturation magnetization, magnetoelastic behavior is vital for…

Oxides have many potentially desirable characteristics for thermoelectric applications, including low cost and stability at high temperatures, but thus far there are few known high $zT$ $n$-type oxide thermoelectrics. In this work, we use…

The list of materials systems displaying both electric and magnetic long range order is short. Oxides, however, concentrate numerous examples of multiferroicity with, in some cases, a large magnetoelectric coupling. As a result, a fruitful…

This chapter provides a tutorial overview of first principles methods to describe the properties of matter at the ground state or equilibrium. It begins with a brief introduction to quantum and statistical mechanics for predicting the…

Spintronics, a transformative field of research, leverages the spin of electron to revolutionize electronic devices, offering significant advantages over traditional charge-based systems. This chapter highlights the critical role of novel…

Exploiting both spin and charge of the electron in electronic micordevices has lead to a tremendous progress in both basic condensed-matter research and microelectronic applications, resulting in the modern field of spintronics. Current…

Multiferroics are a unique class of materials where magnetic and ferroelectric orders coexist. The research on multiferroics contributes significantly to the fundamental understanding of the strong correlations between different material…

Multiferroics represent a class of advanced materials for promising applications and stand at the forefront of modern science for the special feature possessing both charge polar and magnetic order. Previous studies indicate that the family…

Antiferromagnet materials have recently gained renewed interest due to their possible use in spintronics technologies, where spin transport is the foundation of their functionalities. In that respect metallic antiferromagnets are of…

Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…

Composite multiferroics are materials exhibiting the interplay of ferroelectricity, magnetism, and strong electron correlations. Typical example --- magnetic nano grains embedded in a ferroelectric matrix. Coupling of ferroelectric and…