Related papers: First-principles approach to lattice-mediated magn…
An unexplored physical mechanism which produces a magnetoelectric effect in ferroelectric/ferromagnetic multilayers is studied based on first-principles calculations. Its origin is a change in bonding at the ferroelectric/ferromagnet…
The linear response theory is used to describe magnetoresistance oscillations of short-period unilateral superlattices with strong modulation (or alternatively arrays of coupled quantum wires). The semiclassical description of this system…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
We show that the magneto-electric coupling in 3D (strong) topological insulators is related to a second derivative of the bulk magnetization. The formula we derive is the non-linear response analog of the Streda formula for Hall…
We present a method to compute the electrooptic tensor from first principles, explicitly taking into account the electronic, ionic and piezoelectric contributions. It allows us to study the non-linear optic behavior of three ferroelectric…
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…
This review article provides a bird's-eye view of what first-principles based methods can contribute to next-generation device design and simulation. After a brief overview of methods and capabilities in the area, we focus on published work…
Magnetoelectric effect is a fundamental physics phenomenon that synergizes electric and magnetic degrees of freedom to generate distinct material responses like electrically tuned magnetism, which serves as a key foundation of the emerging…
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…
Magnetic refrigeration based on the magnetocaloric effect (MCE) of materials is a potential technique that has prominet advantages over the currently used gas compression-expansion technique in the sense of its high efficiency and…
We calculate the structural, electronic, and magnetic properties of MnO from first principles, using the full-potential linearized augmented planewave method, with both local-density and generalized-gradient approximations to exchange and…
We propose an approach for exploring magnetic structures by using Liechtenstein's method for exchange couplings from the results of first-principles calculations. Our method enables efficient and accurate exploration of stable magnetic…
Antiferromagnetic and magnetoelectric Cr2O3-surfaces strongly affect the electronic properties in half metallic CrO2. We show the presence of a Cr2O3 surface layer on CrO3 grains by high-resolution transmission electron microscopy. The…
First-principles techniques are used to investigate the behavior of BiFeO$_{3}$/LaFeO$_{3}$ perovskite oxide superlattices epitaxially grown on a (001)-SrTiO$_3$ substrate. The calculations show that 1/1 superlattices exhibit a $Pmc2_1$…
The dielectric properties of MnFe$_2$O$_4$ and $\gamma$-Fe$_2$O$_3$ magnetic nanoparticles embedded in insulating matrices were investigated. The samples showed frequency dependent dielectric anomalies coincident with the magnetic blocking…
Recent experiments for linear magnetoelectric (ME) response in honeycomb antiferromagnet Co$_4$Nb$_2$O$_9$ revealed that the electric polarization can be manipulated by the in-plane rotating magnetic field in a systematic way. We propose…
We formulate a new scheme to study the combined magnetization and lattice dynamics in magnets, so-called magnetoelastics. The coupling between magnetization and lattice are considered through an expansion of electron-phonon coupling, while…
A multi-band effective-mass Hamiltonian is derived for lattice-matched semiconductor nanostructures in a slowly varying external magnetic field. The theory is derived from the first-principles magnetic-field coupling Hamiltonian of Pickard…
The use of magneto-optical techniques to tune the plasmonic response of nanostructures is a hot topic in active plasmonics, with fascinating implications for several plasmon-based applications and devices. For this emerging field, called…
A non-commutative formula for the isotropic magneto-electric response of disordered insulators under magnetic fields is derived using the methods of non-commutative geometry. Our result follows from an explicit evaluation of the Ito…