Related papers: First-principles approach to lattice-mediated magn…
Density-functional perturbation theory (DFPT) is nowadays the method of choice for the accurate computation of linear and non-linear response properties of materials from first principles. A notable advantage of DFPT over alternative…
We present the results of a comparative analysis of the magnetocaloric effect (MCE) in Pr0.7Sr0.2Ca0.1MnO3, through direct and indirect measurements, using experimentally measured magnetization, specific heat, magnetostriction, resistivity,…
This chapter reviews the basic physics and thermodynamics that govern magnetocaloric materials. The thermodynamics of magnetic materials is discussed by introducing relevant free energy terms together with their microscopic origin leading…
An effective Hamiltonian technique is used to investigate the effect of applying curled electric fields on physical properties of stress-free BiFeO3 dots being under open-circuit electrical boundary conditions. It is discovered that such…
This work aims to present an analytical and numerical study of the magnetocaloric effects (MCE) providing realistic proposals about materials that should be chosen in the design of new refrigerator appliances around the room temperature.…
We study in this paper the phase transition in superlattices formed by alternate magnetic and ferroelectric layers, by the use of Monte Carlo simulation. We study effects of temperature, external magnetic and electric fields,…
Composite wires with a three-layered structure are known to show a particularly large magnetoimpedance effect. The wires consist of a highly conductive core, an insulating layer and an outer ferromagnetic shell. In order to understand the…
We have developed a fully microscopic theory of magnetic properties of the prototype molecular magnet Mn12. First, the intra-molecular magnetic properties have been studied by means of first-principles density functional-based methods, with…
Motivated by recent experimental studies on single molecular magnets grafted on graphene and single walled carbon nanotubes, we investigate the structural, electronic, and magnetic properties of an iron based magnetic molecule grafted on a…
Since the beginnings of the electronic age, a quest for ever faster and smaller switches has been initiated, since this element is ubiquitous and foundational in any electronic circuit to regulate the flow of current. Mott insulators are…
We perform intensive numerical simulations of the three-dimensional site-diluted Ising antiferromagnet in a magnetic field at high values of the external applied field. Even if data for small lattice sizes are compatible with second-order…
We extend the band theory of linear orbital magnetoelectric coupling to treat crystals under finite electric fields. Previous work established that the orbital magnetoelectric response of a generic insulator at zero field comprises three…
We calculate from first principles the nonlinear piezoelectric response of ferroelectric PbTiO3 for the case of a polarization-enhancing electric field applied along the tetragonal axis. We focus mainly on the case of fixed in-plane lattice…
We have studied the influence of magnetic order on the optical phonons of the geometrically frustrated spinel ZnCr$_2$O$_4$ from first-principles. By mapping the first-principles phonon calculations onto a Heisenberg-like model, we…
Iron oxide magnetic nanoparticles (NPs) are stimuli-responsive materials at the forefront of nanomedicine. Their realistic finite temperature simulations are a formidable challenge for first-principles methods. Here, we use density…
Intrinsic magnetoelectric coupling describes the interaction between magnetic and electric polarization through an inherent microscopic mechanism in a single phase material. This phenomenon has the potential to control the magnetic state of…
Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations…
We present a first-principles method based on density functional theory and many-body perturbation theory for computing spin excitations in magnetic systems with noncollinear spin textures. Traditionally, the study of magnetic excitations…
First-principles, density-functional based electronic structure calculations are carried out for MgC(Ni_{1-x}Co_{x})_{3} alloys over the concentration range 0\leq x\leq1, using Korringa-Kohn-Rostoker coherent-potential approximation (KKR…
We theoretically study magnetoelectric effects in a heterostructure of a generic band insulator and a ferromagnet. In contrast to the kinetic magnetoelectric effect in metals, referred to as the Edelstein effect or the inverse spin galvanic…