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Full-Text Articles in Physical Sciences and Mathematics
Modified Broyden’S Method For Accelerating Convergence In Self-Consistent Calculations, Duane D. Johnson
Modified Broyden’S Method For Accelerating Convergence In Self-Consistent Calculations, Duane D. Johnson
Duane D. Johnson
A modification to Broyden’s method for obtaining stable and computationally efficient convergence in self-consistent calculations is developed and discussed. The method incorporates the advantages of two schemes proposed by Srivastava and by Vanderbilt and Louie without any increase in complexity. Its improvement over their methods is discussed. The present method is compared with two other widely used convergence methods, simple mixing and Anderson’s method, for the case of the disordered binary alloy Ni0.35Fe0.65 on the verge of a magnetic instability and is shown to be much improved in stability and rate of convergence.
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Effects Of Chemical And Magnetic Disorder In Fe0.50mn0.50, Duane D. Johnson, F. J. Pinski, G. M. Stocks
Duane D. Johnson
We present the results of first‐principles calculations of the total energy and spin‐polarized electronic structure of disordered fcc Fe0.50Mn0.50. These self‐consistent calculations were performed using the Korringa–Kohn–Rostoker method and the coherent‐potential approximation (KKR‐CPA), using the local‐spin‐density approximation to treat exchange and correlation. We use a lattice constant of a=6.80 a.u.; information about stability can be inferred from calculated pressure and energy. The moments on the Fe and Mn sites are large but antiparallel to each other, resulting in a small net magnetization. A comparison of the electronic structure is made for fcc Fe, Mn, and FeMn in both the ferromagnetic …
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Theoretical Study Of The Hyperfine Fields Of Ni And Fe In Fcc Ni,Fe, Alloys, H. Ebert, H. Winter, B. L. Gyorffy, Duane D. Johnson, F. J. Pinski
Duane D. Johnson
Using charge self-consistent cluster Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) band-structure calculations, the authors have studied the hyperfine fields on both Ni and Fe sites in the NixFe1-x alloys. To elucidate the influence of relativistic effects the hyperfine matrix elements have been calculated nonrelativistically as well as completely relativistically The dependence of the hyperfine fields on the environment of a given site has been studied by performing calculations for various atomic configurations around that site. The results of the work are compared with other theoretical data and with experiment.