Related papers: Longitudinal spin fluctuations in bcc and liquid F…
Spin-disorder resistivity of Fe and Ni and its temperature dependence are analyzed using noncollinear density functional calculations within the supercell method. Different models of thermal spin disorder are considered, including the…
Spin fluctuations have a substantial influence on the electron and lattice behaviors in magnetic materials, which, however, is difficult to be tracked properly by prevalent first-principles methods. We propose a versatile self-adaptive…
The calculation of free energies from first principles in materials is a formidable task which enables the prediction of phase stability with high accuracy; these calculations are complicated in magnetic materials by the interplay of…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…
With density functional theory, studied are the local magnetic moments in Fe-Al alloys depending on concentration and Fe nearest environment. At zero temperature, the system can be in different states: ferromagnetic, antiferromagnetic and…
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 a first-principles approach for the computation of the magnetic Gibbs free energy of materials using magnetically constrained supercell calculations. Our approach is based on an adiabatic approximation of slowly varying local…
The nature of the magnetic correlations in Fe-based superconductors remains a matter of controversy. To address this issue, we use inelastic neutron scattering to characterize the strength and temperature dependence of low-energy spin…
It is demonstrated that thermally induced longitudinal spin fluctuations (LSF) play an important role in itinerant Co$_3$Mn$_2$Ge at an elevated temperature. The effect of LSF is taken into account during {\it ab initio} calculations via a…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
The local magnetic moments and hyperfine magnetic fields (HFF) in the ordered alloys Fe_{15}Sn and Fe_{15}Si are calculated with the first-principles full-potential linear augmented plane wave (FP LAPW) method. The results are compared with…
The classical Heisenberg type spin Hamiltonian is widely used for simulations of finite temperature properties of magnetic metals often using parameters derived from first principles calculations. In itinerant electron systems, however, the…
We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…
We present a method to correct the magnetic properties of itinerant systems in local spin density approximation (LSDA) and we apply it to the ferromagnetic-paramagnetic transition under pressure in a typical itinerant system, Ni$_{3}$Al. We…
In the paper a self-consistent theoretical description of the lattice and magnetic properties of a model system with magnetoelastic interaction is presented. The dependence of magnetic exchange integrals on the distance between interacting…
We use inelastic neutron scattering to study temperature dependence of the paramagnetic spin excitations in iron pnictide BaFe$_2$As$_2$ throughout the Brillouin zone. In contrast to a conventional local moment Heisenberg system, where…
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 investigate the effect of external pressure on the Fe magnetic moment in undoped LaOFeAs within the framework of density functional theory and show that this system is close to a magnetic instability: The Fe moment is found to drop by…
The effect of local environment on the formation of magnetic moments on Fe atoms in iron silicides are studied by combination of ab initio and model calculations. The suggested model includes all Fe d- and Si p-orbitals, intra-atomic…
The quantitative description of the electrical resistivity of a magnetic material remains challenging to this day. Qualitatively, it is well understood that the temperature-induced lattice and spin disorder determines the temperature…