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Choice of Pseudopotential and Electroresistance of Simple Disordered Metals

100%
Shvets V., Belov E.
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vol. 96
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issue 6
741-750
EN
An expression is investigated for inverse relaxation time for electroconductivity in the simple disordered metals within a framework of a kinetic equation method and a perturbation theory by the powers of a pseudopotential of electron-ion interaction. Numerical calculation of the third-order term by a pseudopotential for inverse relaxation time of 25 simple disordered metals is carried out. Three different model local pseudopotentials are used. Strong relation of the results of calculation between the choice of a model pseudopotential and concrete values of the pseudopotential parameters is found out for all metals. Selection criterions for the model pseudopotentials are formulated.
2
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Total Crystal Energy and Heat of Solution of Alkali Based Binary Alloys

100%
Gajjar P., Thakore B., Jani A.
Acta Physica Polonica A
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2001
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vol. 99
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issue 5
565-578
EN
A detailed study of the total crystal energy and heat of solution of ten alkali based alloys is made within the framework of the second order perturbation theory and employing the pseudo alloy atom model. Three different forms of the local field correction functions, viz. Harrison, Taylor, and Ichimaru and Utsumi, are used to incorporate the exchange and correlation effects while computing the band structure part of the total energy. Reasonable agreement with the experimental values of the total energy of pure components is found (corresponding to the concentration factor x=0 or 1). It is observed that for all the systems, for small impurity concentration factors, the alloys form very good homogeneous solid solutions. Also the interaction parameter Δ E/x(1-x) does not depend on x, whenever the difference in the atomic sizes of the two components making up the alloy is small.
3
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A New Approach to Deriving Interatomic Many-Body Interactions in Metals

80%
Gurskii Z., Krawczyk J.
Acta Physica Polonica A
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1998
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vol. 94
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issue 4
671-682
EN
An original method of treating the kinetic and exchange-correlation energies functionals in terms of many particle interactions was developed. It is based on utilizing the local density approximation. The total electron density, extracted from the ab initio band structure calculations, is expressed as a linear superposition of contributions from the individual pseudoions embedded in the uniform background. The explicit expressions for the pair and triplet potentials are presented. The general form for the part of the pair interatomic interactions caused by the kinetic and the exchange-correlation effects is obtained. Relationship between the developing approach and the perturbation theory in pseudopotential is analysed. Unlike the perturbation theory the advanced approach allows one to calculate accurately the so-called reducible contributions to the pair potential arising from the n -particle (n>2) interactions. It corresponds to summing certain series in pseudopotential. Contribution of the electron-nonlocal pseudopotential interactions to the pair interatomic ones is considered within the concept of the fully separable pseudopotentials.
4
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Exchange Stiffness Parameter and Magnetization in Pseudopotential Calculations

80%
Schmidt W.
Acta Physica Polonica A
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2000
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vol. 97
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issue 5
967-970
EN
We study low temperature magnetic properties of transition metals. The ground state spontaneous magnetization is calculated in a pseudopotential approximation. In the calculations, the core electronic orbitals are approximated by asymptotic expressions. The magnetizations are calculated for uniform spin densities of valence (chemically active) electrons and in the Lindhard approximation. Our calculations of the Bloch wall parameter and the magnon stiffness constant are based on a study of ferromagnetic and paramagnetic phases. A simple Bragg-Williams approximation between energy of spin polarization and the time-average of the spin moment per atom determines the "exchange coupling" (Heisenberg-like) for spin-polarized nearest neighbour Wigner-Seitz cells. Ab initio numerical results of the spontaneous magnetization, the Bloch wall parameter, and the magnon stiffness constant are obtained for Fe, Co, and Ni.
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