相关论文: Metallic magnetism at finite temperatures studied …
We present a first-principles theory of the variation of magnetic anisotropy, K, with temperature, T, in metallic ferromagnets. It is based on relativistic electronic structure theory and calculation of magnetic torque. Thermally induced…
We describe an ab initio theory of finite temperature magnetism in strongly-correlated electron systems. The formalism is based on spin density functional theory, with a self-interaction corrected local spin density approximation…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…
We describe a `disordered local moment' (DLM) first-principles electronic structure theory which demonstrates that tricritical metamagnetism can arise in an antiferromagnetic metal due to the dependence of local moment interactions on the…
We propose a self-consistent approximate solution of the disordered Kondo-lattice model (KLM) to get the interconnected electronic and magnetic properties of 'local-moment' systems like diluted ferromagnetic semiconductors. Aiming at…
The temperature dependent stability of the magnetic phases of FeRh were investigated by means of total energy calculations with magnetic disorder treated within the uncompensated disordered local moment (uDLM) approach. In addition, Monte…
The development of quantitative models for radiation damage effects in iron, iron alloys and steels, particularly for the high temperature properties of the alloys, requires understanding of magnetic interactions, which control the phase…
We describe an ab-initio Disordered Local Moment Theory for materials with quenched static compositional disorder traversing first order magnetic phase transitions. It accounts quantitatively for metamagnetic changes and the magnetocaloric…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
On the basis of a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We apply the…
We present an ab initio quantum theory of the finite temperature magnetism of iron and nickel. A recently developed technique which combines dynamical mean-field theory with realistic electronic structure methods, successfully describes the…
We use the Kondo lattice model to investigate the possibility of ferromagnetism and half-metallicity in local moment systems. Using the spectral density approach and making use of the fact that the spontaneous magnetization of local moment…
We present a novel finite-temperature second-order perturbation method incorporating spin-orbit coupling to investigate the temperature-dependent site-resolved contributions to the magnetocrystalline anisotropy energy (MAE), specifically…
A method is proposed for investigating the spontaneous magnetization, the spontaneous volume magnetostriction, and their relationship in disordered face-centered-cubic Fe$_{0.72}$Pt$_{0.28}$ and Fe$_{0.65}$Ni$_{0.35}$ in the temperature…
We provide a systematic analysis of finite-temperature magnetic properties of random alloys Fe$_x$Ni$_{1-x}$ with the face-centered-cubic structure over a broad concentration range $x$. By means of the spin-polarized relativistic…
We discuss the use of the magnetic force theorem (MFT) using different reference states upon which the perturbative approach is based. Using a disordered local moment (DLM) state one finds goo d Curie (or Ne\'el) temperatures, and good…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
We present a theoretical scheme to calculate the elastic constants of magnetic materials in the high-temperature paramagnetic state. Our approach is based on a combination of disordered local moments picture and ab initio molecular dynamics…
The dynamics of magnetic moments in iron-chromium alloys with different levels of Cr clustering show unusual features resulting from the fact that even in a perfect body-centred cubic structure, magnetic moments experience geometric…
Systematic experimental (vibrating sample magnetometry) and theoretical (electronic structure calculations using charge and spin self-consistent Korringa-Kohn-Rostoker Green function method) studies were performed on a series of…