相关论文: Local environment effects in the magnetic properti…
In this report we present a systematic study of the magnonic modes in the disordered Fe$_{0.5}$Co$_{0.5}$ alloy based on the Heisenberg Hamiltonian using two complementary approaches. In order to account for substitutional disorder, on the…
The influence of vacancies and interstitial atoms on magnetism in Pu has been considered in frames of the Density Functional Theory (DFT). The relaxation of crystal structure arising due to different types of defects was calculated using…
We extend the single-site coherent potential approximation (CPA) to include the effects of non-local disorder correlations (alloy short-range order) on the electronic structure of random alloy systems. This is achieved by mapping the…
While the coherent potential approximation (CPA) is the prevalent method for the study of disordered electronic systems, it fails to capture non-local correlations and Anderson localization. To incorporate such effects, we extend the dual…
The coherent potential approximation has historically allowed the efficient study of disorder effects over a variety of solid state systems. Its original formulation is however limited to a single-site or uncorrelated model of local…
A first-principles disordered local moment (DLM) picture within the local-spin-density and coherent potential approximations (LSDA+CPA) of the actinides is presented. The parameter free theory gives an accurate description of bond lengths…
We will analyze the itinerant model for ferromagnetism with both single-site and two-site electron correlations. We will include band degeneration into the model. This will allow us to consider the on-site exchange interactions in the…
An analysis of the magnetocaloric properties of the pure and substituted Fe2P compounds is made based on KKR-CPA electronic structure calculations and magnetisation M(H,T) measurements. The computed electronic densities of states and…
We study the magnetic Compton profile (MCP) of the disordered Fe$_{0.5}$Ni$_{0.5}$ and of the ordered FeNi alloys and discuss the interplay between structural disorder and electronic correlations. The Coherent Potential Approximation is…
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…
The method of electronic structure calculations for strongly correlated disordered materials is developed employing the basic idea of coherent potential approximation (CPA). Evolution of electronic structure and spin magnetic moment value…
We develop a self-consistent relativistic disordered local moment (RDLM) scheme aimed at describing finite temperature magnetism of itinerant metals from first principles. Our implementation in terms of the Korringa--Kohn--Rostoker multiple…
The coherent potential approximation (CPA) is extended to describe satisfactorily the motion of particles in a random potential which is spatially correlated and smoothly varying. In contrast to existing cluster-CPA methods, the present…
Spin-polarized calculations within the LDA approximation have been done with the goal of characterizing Ce intermetallic compounds. Symmetry and chemical environment effects on 4f hybridization and, thereafter, on magnetization effects have…
The present work analyzes the importance of the different components of the environment effects on the local spectroscopy of extended strongly correlated systems. It has been found that the usual formal charge definition of the charge…
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…
Frustrated lattices1-3, characterized by minor breakdown in local order in an otherwise periodic lattice, lead to simultaneous possibilities of several ground states which can trigger unique physical properties, in condensed matter systems.…
We carry out a systematic theoretical investigation of Magneto Crystalline Anisotropy (MCA) of L10 FePt clusters with alternating Fe and Pt planes along the (001) direction. We calculate the structural relaxation and magnetic moment of each…
The magnetic and electronic structures of $3d$ impurity atoms from Sc to Zn in ferromagnetic body-centered cubic iron are investigated using the all-electron full-potential linearized augmented plane-wave method based on the generalized…
We present a theory based on Green's function formalism to study magnetism in disordered Heisenberg systems with long range exchange integrals. Disordered Green's function are decoupled within Tyablicov scheme and solved with a CPA method.…