Related papers: First-principles calculations of the spontaneous v…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
Magnetocrystalline anisotropy, a crucial factor in magnetic properties and applications like magnetoresistive random-access memory, often requires extensive $k$-point mesh in first-principles calculations. In this study, we develop a…
We derive the equations of nonlinear magnetoelastostatics using several variational formulations involving the mechanical deformation and an independent field representing the magnetic component. An equivalence is also discussed, modulo…
Magnetic gels and elastomers are promising candidates to construct reversibly excitable soft actuators, triggered from outside by magnetic fields. These magnetic fields induce or alter the magnetic interactions between discrete rigid…
A formula for the magnetostatic energy of a finite magnet is proven. In contrast to common approaches, the new energy identity does not rely on evaluation of a nonlocal boundary integral inside the magnet or the solution of an equivalent…
We present the derivation and code implementation of a first-principles methodology to calculate the lattice-mediated contributions to the bulk flexoelectric tensor. The approach is based on our recent analytical long-wavelength extension…
Magnetostatic field calculations in micromagnetic simulations can be numerically expensive, particularly in the case of large-scale finite element simulations. The established finite element / boundary element method (FEM/BEM) by Fredkin &…
A method is developed which allows to determine the first-order and the second-order magnetoelastic coefficients of a magnetic bulk material from the ab-initio calculation of the magnetocrystalline anisotropy energy as function of a…
We study the spontaneous magnetization and the magnetic hysteresis using the gauge/gravity duality. We first propose a novel and general formula to compute the magnetization in a large class of holographic models. By using this formula, we…
First-principles calculations of the magnetic anisotropy energy for Mn- and Fe-atoms on CuN/Cu(001) surface are performed making use of the torque method. The easy magnetization direction is found to be different for Mn and Fe atoms in…
Small magnetic particles placed in a relatively soft polymer (with elastic modulus E ~ 10-100 kPa) are magnetically soft elastomers. The external magnetic field acts on each particle which leads to microscopic deformation of the material…
We propose a method to evaluate the Gibbs free energy from constant-volume first-principles phonon calculations. The volume integral of the pressure is performed by determining the volume and the bulk modulus in equilibrium at finite…
By determining the lattice parameters as a function of temperature of the hexagonal van der Waals ferromagnet Fe$_{2.92(1)}$Ge$_{1.02(3)}$Te$_2$ we obtain the temperature dependence of the spontaneous in-plane magnetostriction in the…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
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…
The cause of magnetostriction is revealed by analyzing this phenomenon in a polydomain crystal of Fe. It is based on the two fundamentals: (a) magnetization is a rearrangement of spins by rearrangement of the crystal structure, and (b) the…
A numerical implementation of the transition state theory (TST) is presented which can be used to calculate the attempt frequency $f_{0}$ of arbitrary shaped magnetic nanostructures. The micromagnetic equations are discretized using the…
Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…
Selfconsistent magnetospheres of rotating cosmic magnets (neutron stars/pulsars) with arbitrary inclination of the magnetic against the rotation axis are considered. Present studies concentrate on the regime dominated by the force--free…
Direct expressions for the magnetic anisotropy constants are given at a finite temperature from microscopic viewpoints. In the present derivation, it is assumed that the Hamiltonian is a linear function with respect to the magnetization…