Related papers: Novel magneto-electric multiferroics from first-pr…
The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to…
The key physical property of multiferroic materials is the existence of a coupling between magnetism and polarization, i.e. magnetoelectricity. The origin and manifestations of magnetoelectricity can be very different in the available…
We present results of an {\it ab initio} density functional theory study of three bismuth-based multiferroics, BiFeO$_{3}$, Bi$_{2}$FeCrO$_{6}$, and BiCrO$_{3}$. We disuss differences in the crystal and electronic structure of the three…
A recently developed dynamical mean-field theory in the iterated perturbation theory approximation was used as a basis for construction of the "first principles" calculation scheme for investigating electronic structure of strongly…
Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…
The interplay of electricity and magnetism, one of the cornerstones of modern physics, takes a special form in solids in such phenomena as magnetoelectricity and the possibility of multiferroic behaviour. In this paper I give a short survey…
Magnetic materials are typically described in terms of the Heisenberg model, which provides an accurate account of thermodynamic properties when combined with first principles calculations. This approach is usually based on an energy…
First principles methods can provide insight into materials that is otherwise impossible to acquire. Density Functional Theory (DFT) has been the first principles method of choice for numerous applications, but it falls short of predicting…
Ab initio techniques have revolutionised the way in which theory can help practitioners to explore critical mechanisms that govern reactions or properties, and to develop new strategies for materials discovery and design. Yet, their…
We present a first-principles scheme for the computation of the magnetoelectric response of magnetic insulators. The method focuses on the lattice-mediated part of the magnetic response to an electric field, which we argue can be expected…
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…
Accurate knowledge of the properties of hydrogen at high compression is crucial for astrophysics (e.g. planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) and laboratory experiments, including inertial confinement…
Recent x-ray absorption experiments have demonstrated the possibility to accurately monitor the magnetism of metallic hetero-structures controlled via a time-independent perturbation caused for example by a static electric field. Using a…
The review covers the theoretical and experimental results obtained in the recent years by the scientists with the help of comprehensive investigation of nanoferroics and multiferroics. The main attention will be paid to spontaneous…
We derive from first principles an accurate homogenized description of periodic metamaterials made of magnetodielectric inclusions, highlighting and overcoming relevant limitations of standard homogenization methods. We obtain closed-form…
We describe the design of a new magnetic ferroelectric with large spontaneous magnetization and polarization using first-principles density functional theory. The usual difficulties associated with the production of robustly-insulating…
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…
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…
We use symmetry considerations in order to predict new magnetoelectric fluorides. In addition to these magnetoelectric properties, we discuss among these fluorides the ones susceptible to present multiferroic properties. We emphasize that…
Solid state theory, density functional theory and its generalizations for correlated systems together with numerical simulations on supercomputers allow nowadays to model magnetic systems realistically and in detail and can be even used to…