Related papers: First-principles approach to lattice-mediated magn…
We developed numerical calculations to simulate the magnetoelectric coupling in multiferroic compounds, using the Monte Carlo technique. Two simple models were used to simulate the compounds. In the first one, the magnetic ions are…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
While tremendous success has been achieved to date in creating both single phase and composite magnetoelectric materials, the quintessential electric-field control of magnetism remains elusive. In this work, we demonstrate a linear…
A microscopic understanding of magnetoelectricity, i.e. the coupling between magnetic (electric) properties and external electric (magnetic) fields, is a crucial milestone for future generations of electrically-controlled spintronic…
Understanding of the intimate cross-coupling between electric and magnetic degrees of freedom in solids usually requires sophisticated models and time-consuming calculation methods. Instead of macroscopic symmetry analysis, we present a…
The structural and magnetic properties of functional Ni-Mn-Z (Z = Ga, In, Sn) Heusler alloys are studied by first-principles and Monte Carlo methods. The \textit{ab initio} calculations give a basic understanding of the underlying physics…
First-principles calculations, in combination with the four-state energy mapping method, are performed to extract the magnetic interaction parameters of multiferroic BiFeO$_3$. Such parameters include the symmetric exchange (SE) couplings…
We present a Wannier-based method to calculate the Chern-Simons orbital magnetoelectric coupling in the framework of first-principles density-functional theory. In view of recent developments in connection with strong Z2 topological…
Interest in first-principles calculations within the multiferroic community has been rapidly on the rise over the last decade. Initially considered as a powerful support to explain experimentally observed behaviours, the trend has evolved…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
Large magnetoelectric response in thin films is highly desired for high-throughput and high-density microelectronic applications. However, the d0 rule in single-phase compounds usually results in a weak interaction between ferroelectric and…
The control of magnetization via the application of an electric field, known as magnetoelectric coupling, is among the most fascinating and active research areas today. In addition to fundamental scientific interest, magnetoelectric effects…
We extend the recently-developed theory of bulk orbital magnetization to finite electric fields, and use it to calculate the orbital magnetoelectric response of periodic insulators. Working in the independent-particle framework, we find…
In this Chapter we provide an overview of the current first-principles perspective on flexoelectric effects in crystalline solids. We base our theoretical formalism on the long-wave expansion of the electrical response of a crystal to an…
The structural, phonon, magnetic, dielectric, and magneto dielectric responses of the pure bulk Brownmillerite compound Ca2FeCoO5 are reported. This compound showed giant magneto dielectric response (10%-24%) induced by strong spin-lattice…
We demonstrate that magnetic vortices in which spins are coupled to polar lattice distortions via superexchange exhibit an unusually large linear magnetoelectric response. We show that the periodic arrays of vortices formed by frustrated…
First principles calculations of magnetic and, to a lesser extent, electronic properties of the novel LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only…
Despite its great technological importance, the magnetoelectric (ME) couplings in \BF are barely understood. By using a first-principles approach, we uncover the {\it dynamic} ME couplings of the long-range spin-cycloid in BiFeO$_3$. Based…
The magnetoelectric behavior of BiFeO$_3$ has been explored on the basis of accurate density functional calculations. The structural, electronic, magnetic, and ferroelectric properties of BiFeO$_3$ are predicted correctly without including…
We performed first - principles relativistic full-potential linearized augmented plane wave calculations for strained tetragonal ferromagnetic La(Ba)MnO$_3$ with an assumed experimental structure of thin strained tetragonal…