相关论文: Novel magneto-electric multiferroics from first-pr…

We have developed a first-principles local ansatz wavefunction approach with momentum-dependent variational parameters on the basis of the tight-binding LDA+U Hamiltonian. The theory goes beyond the first-principles Gutzwiller approach and…

We compute the orbital magnetization in real materials by evaluating a recently discovered formula for periodic systems, within density functional theory. We obtain improved values of the orbital magnetization in the ferromagnetic metals…

Mapping the magnetic exchange interactions from model Hamiltonian to density functional theory is a crucial step in multi-scale modeling calculations. Considering the usual magnetic force theorem but with arbitrary rotational angles of the…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We propose a new molecular simulation framework that combines the transferability, robustness and chemical flexibility of an ab initio method with the accuracy and efficiency of a machine learned force field. The key to achieve this mix is…

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…

We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…

Two dimensional multiferroics inherit prominent physical properties from both low dimensional materials and magnetoelectric materials, and can go beyond their three dimensional counterparts for their unique structures. Here, based on…

We propose a dynamical mean field approach for calculating the electronic structure of strongly correlated materials from first principles. The scheme combines the GW method with dynamical mean field theory, which enables one to treat…

A formulation of the density functional theory is constructed on the foundations of entropic inference. The theory is introduced as an application of maximum entropy for inhomogeneous fluids in thermal equilibrium. It is shown that entropic…

This article reviews the theory of electron-phonon interactions in solids from the point of view of ab-initio calculations. While the electron-phonon interaction has been studied for almost a century, predictive non-empirical calculations…

In the active search for potentially promising candidates for spintronic applications, we focus on the intermetallic ferromagnetic Mn5Ge3 compound and perform accurate first-principles FLAPW calculations within density functional theory.…

In this contribution to the special issue on magnetoelectrics and their applications, we focus on some single phase multiferroics theoretically predicted and/or experimentally discovered by the authors in recent years. In these materials,…

Quantum dots with conduction electrons or holes originating from several bands are considered. We assume the particles are confined in a harmonic potential and assume the electrons (or holes) belonging to different bands to be different…

Multiferroics, combining ferroelectric and magnetic orders, enable magnetoelectric (ME) coupling for advanced applications. This mini review explores single-phase and composite multiferroics, examining phenomenological, microscopic,…

Recent data reported on the magneto-electric coupling,{\alpha}, of hexaferrite materials is very high, and they have the potential to impact future technologies in a major way. The fundamental question addressed in this paper is what does…

The ground-state structural and electronic properties of ferroelectric BiFeO$_3$ are calculated using density functional theory within the local spin-density approximation and the LSDA+U method. The crystal structure is computed to be…

This article is part-I of a review of density-functional theory (DFT) that is the most widely used method for calculating electronic structure of materials. The accuracy and ease of numerical implementation of DFT methods has resulted in…

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…

Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy…