Topic
Coherent potential approximation
About: Coherent potential approximation is a research topic. Over the lifetime, 1930 publications have been published within this topic receiving 36805 citations.
Papers published on a yearly basis
Papers
More filters
TL;DR: In this paper, total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic proper.
Abstract: Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic proper ...
20 citations
TL;DR: In this article, a new dilute magnetic semicoductors (DMS) other than II-VI and III-V semiconductor based DMS was proposed by the Korringa-Kohn-Rostoker method combined with the coherent potential approximation within the local spin density approximation and Monte Carlo simulations.
Abstract: In order to propose a new dilute magnetic semicoductors (DMS) other than II–VI and III–V semiconductor based DMS, magnetism of CuAlO2 based DMS is investigated by the Korringa–Kohn–Rostoker method combined with the coherent potential approximation within the local spin density approximation and Monte Carlo simulations (MCS). We found that effective exchange interactions (Jij) between magnetic ions are short-ranged and Jij's between magnetic ions in the same Cu-plane are ferromagnetic and ones between the different Cu-planes are nearly negligible in CuAlO2-based DMS. In comparison to this, Jij's between magnetic impurities occupied at Al-sites are slightly longer-ranged due to the stronger hybridization effect. According to MCS calculations, it is found that the value of the Curie temperature (TC) exceeds 80 K in (Cu,Fe)AlO2- and (Cu,Co)AlO2-DMS and that the TC is suppressed due to the strong percolation effect. This effect also appears in Cu(Al,TM)O2, where TM denote 3d-transition metal elements.
20 citations
TL;DR: In this article, the surface region of metallic alloys and the surface segregation are studied in terms of an effective Ising Hamiltonian, whose parameters (often called effective cluster interactions) are determined from ab initio electronic structure calculations using the force theorem.
20 citations
TL;DR: In this article, a multiband CPA model was developed for ferromagnetic alloys in order to calculate the spin and orbital-dependent densities of states, and the magnetic moments and populations obtained for the Co-Ni alloys were compared with experiments.
Abstract: A multiband CPA model is developed for ferromagnetic alloys in order to calculate the spin- and orbital-dependent densities of states. The magnetic moments and populations obtained for the Co-Ni alloys are compared with experiments. The good agreement obtained with such different data proves the effectiveness of the method and the reliability of the calculated densities of states, the properties of which are also discussed.
20 citations
TL;DR: In this paper, the high temperature paramagnetic state of Fe is modeled by the spin wave (SW) method within a Hamiltonian formalism and by the disordered local moment (DLM) approach in the Green's function technique using the coherent potential approximation (CPA).
Abstract: Temperature dependent stacking fault energies in fcc Fe and the ${\mathrm{Fe}}_{75}{\mathrm{Mn}}_{25}$ random alloy are calculated within density functional theory. The high temperature paramagnetic state of Fe is modeled by the spin wave (SW) method within a Hamiltonian formalism and by the disordered local moment (DLM) approach in the Green's function technique using the coherent potential approximation (CPA). To determine the stacking fault energy, the supercell approach is used in the case of the SW method, while the axial Ising model is used in both the SW method and CPA-DLM calculations. The SW and CPA-DLM results are in very good agreement with each other, and they also accurately reproduce the existing experimental data. In both cases, fcc Fe and the ${\mathrm{Fe}}_{75}{\mathrm{Mn}}_{25}$ alloy, the SFE increases with temperature. This increase is almost entirely due to thermal lattice expansion, in contrast to earlier claims connecting such a dependence with magnetic entropy. Additionally, we check the convergence of the SW method with respect to the number of spin waves in the calculations of the phonon spectrum and the vacancy formation energy of paramagnetic fcc Fe.
20 citations