相关论文: Data Assimilation Method for Experimental and Firs…
Magnetic properties of Fe, Co, and Ni at finite temperatures have been investigated on the basis of the first-principles dynamical CPA (Coherent Potential Approximation) combined with the LDA (Local Density Approximation) + $U$ Hamiltonian…
We consider a finite element discretization for the reconstruction of the final state of the heat equation, when the initial data is unknown, but additional data is given in a sub domain in the space time. For the discretization in space we…
Atomistic spin model simulations are immensely useful in determining temperature dependent magnetic prop- erties, but are known to give the incorrect dependence of the magnetization on temperature compared to exper- iment owing to their…
We have performed realistic atomistic simulations at finite temperatures using Monte Carlo and atomistic spin dynamics simulations incorporating quantum (Bose-Einstein) statistics. The description is much improved at low temperatures…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
We present an analytic expression for the finite temperature effective sublattice magnetization which would be detected by inelastic neutron scattering experiments performed on a two-dimensional square-lattice quantum Heisenberg…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
It is shown that temperature acts to disrupt the magnetization of Peierls distorted quasi-one-dimensional materials (Q1DM). The mean-field finite temperature phase diagram for the field theory model employed is obtained by considering both…
We consider data assimilation for the heat equation using a finite element space semi-discretization. The approach is optimization based, but the design of regularization operators and parameters rely on techniques from the theory of…
We present here the first-principles dynamical CPA (coherent potential approximation) combined with the tight-binding LMTO LDA+U method towards quantitative calculations of the electronic structure and magnetism at finite temperatures in…
Temperature-dependent magnetic experiments like pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on…
Accurately measuring the magnetocaloric effect is necessary to foster the development of magnetic refrigeration devices. However, current methods are inconvenient, requiring different instruments to measure each individual property or a…
We have studied the magnetization of a series of spin-charge ordered La(2-x)Sr(x)NiO(4+delta) single crystals with 0 < x < 0.5. For fields applied parallel to the ab plane there is a large irreversibility below a temperature T(F1) ~ 50 K…
Following the finite-temperature ab initio calculation framework based on the relativistic disordered local moments, we computationally demonstrate the possibility of doping-enhanced coercivity at high-temperatures, taking YCo$_5$ as a…
In this work, we present the first magnetization measurements of DyCo$_5$ single crystals in magnetic fields up to 14 T, spanning a temperature range up to 600 K. Our investigation reveals several unique features, including a significant…
The partition functions for two-dimensional nearest neighbour Ising model in a non-zero magnetic field have been derived for finite square lattices with the help of graph theoretical procedures, show-bit algorithm, enumeration of…
We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu,…
Density functional theory has demonstrated remarkable predictive power in calculating magnetic properties at zero temperature. At finite temperatures, thermally excited phonons may affect magnetism. Efficient ab-initio methods to calculate…
A new class of rare-earth-free permanent magnets is proposed. The parent compound of this class is Co$_3$Mn$_2$Ge, and its discovery is the result of first principles theory combined with experimental synthesis and characterisation. The…
We make progress towards a 3D finite-element model for the magnetization of a high temperature superconductor (HTS): We suggest a method that takes into account demagnetisation effects and flux creep, while it neglects the effects…