相关论文: MAELAS: MAgneto-ELAStic properties calculation via…
The width of the magnetic hysteresis loop is often correlated with the material's magnetocrystalline anisotropy constant $\kappa_1$. Traditionally, a common approach to reduce the hysteresis width has been to develop alloys with $\kappa_1$…
This paper presents a two-step Bayesian framework for the estimation of the intrinsic single crystal elastic stiffness parameters from the measurements of spherical indentation stress-strain responses in multiple individual grains of a…
In this paper we show that 1-electron properties such as Compton profiles and structure factors of crystals can be asymptotically retrieved through cluster-based calculations, followed by an appropriate partition of the 1-electron reduced…
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 &…
We present quantitative means for assessing the numerical accuracy of static magnetic field calculations in finite-element models. Our calculations use the three-dimensional Opera simulation software suite of Dassault Syst`emes. Our need to…
Controlling magnetic anisotropy is a key requirement for the fundamental understanding of molecular magnetism and is a prerequisite for numerous applications in magnetic storage, spintronics, and all-spin logic devices. In order to address…
Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been…
Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a…
Rigid bodies, made of smaller composite beads, are commonly used to simulate anisotropic particles with molecular dynamics or Monte Carlo methods. To accurately represent the particle shape and to obtain smooth and realistic effective pair…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
Although low-dimensional $S = 1$ antiferromagnets remain of great interest, difficulty in obtaining high-quality single crystals of the newest materials hinders experimental research in this area. Polycrystalline samples are more readily…
We present ab-initio calculations of the magnetic moments and magnetic anisotropy energies of small FeCo clusters of varying composition on top of a Cu(100) substrate. Three different cluster layouts have been considered, namely 2x2, 3x3…
We use an analytical model to describe the magnetocrystalline anisotropy energy (MAE) in solids as a function of band filling. The MAE is evaluated in second-order perturbation theory, which makes it possible to decompose the MAE into a sum…
We present a strategy for a statistically rigorous Bayesian approach to the problem of determining cosmological parameters from the results of observations of anisotropies in the cosmic microwave background. Our strategy relies on Markov…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
Lattice constants such as unit cell edge lengths and plane angles are important parameters of the periodic structures of crystal materials. Predicting crystal lattice constants has wide applications in crystal structure prediction and…
We theoretically investigated magnetocrystalline anisotropy (MA) at a finite temperature $T$ in ferromagnetic metals. Assuming a Rashba-type ferromagnet with uniaxial MA, we defined the MA constants $K_\mathrm{u}(T)$ derived from several…
We discuss a model that considers the bulk composite as a homogeneous medium with piezoelectric and magnetostrictive subsystems. We solve combined elastostatic, electrostatic and magnetostatic equations to obtain effective composite…
It is well known that the temperature dependence of the effective magnetocrystalline anisotropy energy obeys the $l(l+1)/2$ power law of magnetization in the Callen-Callen theory. Therefore, according to the Callen-Callen theory, the…
We have developed an approach to determine the magnetoelastic coupling constant of magnetic layers in thin film heterostructures. The film is formed on a piezoelectric substrate between two interdigital transducers (IDT), a platform often…