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- J B Staunton, S Ostanin, +4 authors Ezio Bruno
- Physical review letters
- 2004

Using a first-principles, relativistic electronic structure theory of finite temperature metallic magnetism, we investigate the variation of magnetic anisotropy K with magnetization M in metallic ferromagnets. We apply the theory to the high uniaxial K material, L1(0)-ordered FePt, and find its magnetic easy axis perpendicular to the Fe/Pt layers for all M… (More)

A scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of solids at finite temperatures is described. It is based on TimeDependent Density Functional Theory and employs an electronic multiple scattering formalism. Incommensurate and commensurate anti-ferromagnetic spin fluctuations in paramagnetic Cr and compositionally… (More)

- Al Geist, B. Ginatempo, William A. Shelton, G. Malcolm Stocks
- The Journal of Supercomputing
- 1992

Researchers at Oak Ridge National Laboratory have developed an application code for calculating the electronic properties and energetics of disordered materials. The same source code has been compiled and run on workstations, Crays, and the Intel iPSC/860. This electronic structures code is capable of running at over 2 gigaflops on both an 8-processor CRAY… (More)

We study Ni80Fe20-based permalloys with the relativistic spin-polarized KorringaKohn-Rostoker electronic structure method. Treating the compositional disorder with the coherent potential approximation, we investigate how the magnetocrystalline anisotropy, K, and magnetostriction, λ, of Ni-rich Ni-Fe alloys vary with the addition of small amounts of… (More)

- I Wilkinson, R J Hughes, +5 authors E S Giuliano
- Physical review letters
- 2001

The concentration-dependent position of the diffuse peaks in electron and x-ray diffraction patterns of Cu1-xPdx alloys in the disordered state is attributed to Fermi surface nesting. We present the first experimentally determined Fermi surfaces of Cu0.72Pd0.28 and Cu0.6Pd0.4, and show that they do indeed possess significant flat areas capable of nesting.… (More)

- Bardeen, Rahman Hume-Rothery, +33 authors D M Nicholson
- 2000

The International Workshop on Materials Modelling: Applications in Materials Processing (MML2000) was held in Oxford, UK, on 18-20 September 2000. The workshop centered on 4 keynote talks and an additional 9 invited talks. These were given by experts in computer modelling of polymers, surfaces and metal processing who have addressed the issue of the… (More)

- E. Bruno, B. Ginatempo
- 1997

We present some algorithms for improvements of band theory calculations based on the Korringa-KohnRostoker method and on the coherent potential approximation, in the cases of ordered metals and random alloys. The purpose of our work was to develop a code flexible enough to deal on equal footing with any lattice geometry. The algorithms proposed are designed… (More)

The cubic lattice symmetry of ferromagnetic homogeneously disordered alloys is broken when a compositional modulation is imposed. This can have a profound influence on the magnetocrystalline anisotropy energy (MAE). We describe our ab initio theory of this effect and use the framework of concentration waves with the electronic structure described within the… (More)

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