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1

Budd-Vannimenus Theorem and Work Function Expression for a Metal-Metallic Adlayer System

100%

Peisert J., Wojciechowski K.

Acta Physica Polonica A

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1994

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vol. 85

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issue 6

979-983

EN

The generalization of the Budd-Vannimenus theorem for jellium model of metal surface, when the positive background is described by a non-negative function, is given. Using the displacement electron density profile method and the generalized Budd-Vannimenus theorem it is shown that work function expressions given on the basis of Koopmans theorem and by Monnier et al. are equivalent both for a clean metal and for a metal covered by a metallic adlayer.

2

Spin Correlations Effect on the Electrical Resistivity in Rare Earth Intermetallics

100%

Szukiel A., Peisert J.

Acta Physica Polonica A

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2008

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vol. 114

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issue 1

229-233

EN

The magnetic resistance anomaly in the paramagnetic phase of ordered cubic rare earths systems is considered. Within simple model of the free electrons scattering on the localized moments of magnetic ions system in the Born approximation it is shown that the negative temperature coefficient of the resistivity can be attributed to the spin correlations. The condition for the anomaly is formulated, which generalizes the ones known for the crystal field-free systems in the critical region. The conclusions are illustrated by the results of the resistivity calculations for DyAg and their comparison with the experimental data.

3

Thermodynamics of Fcc Al Crystal from First Principles - Performance of Local Density and Generalized Gradient Approximations

81%

Scharoch P., Peisert J., Tatarczyk K.

Acta Physica Polonica A

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2007

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vol. 112

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issue 3

513-521

EN

Phonon dispersion relations in fcc Al crystal were calculated from first principles using density functional perturbation theory, as implemented in ABINIT code. The results are compared with experimental data as well as with the results of previously done ab initio calculations based on the direct method. A slightly better agreement of density functional perturbation theory phonons with experiment can be observed. The ab initio phonon energies were used to evaluate the partition function of the crystal, using the Monkhorst-Pack integration scheme. The quasiharmonic approximation was applied to relate the temperature dependent part of the free energy to volume. The lattice constant dependence of phonon energies was found to be almost linear, so the second order polynomial was considered as sufficient to approximate the dependence. A few examples of thermodynamic characteristics were evaluated: isobaric specific heat, linear thermal expansion coefficient, isothermal bulk modulus, and compared with the experimental data. The calculation was done both in the local density and the generalized gradient approximations for the exchange-correlation energy. The agreement with the experimental data appears to be very satisfactory, although better in the local density approximation than in the generalized gradient approximation.

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Budd-Vannimenus Theorem and Work Function Expression for a Metal-Metallic Adlayer System

Spin Correlations Effect on the Electrical Resistivity in Rare Earth Intermetallics

Thermodynamics of Fcc Al Crystal from First Principles - Performance of Local Density and Generalized Gradient Approximations