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Electronic structure and magnetic properties of Ce2Pd1-xCoxSi3 and Ce2Pd1-xFexSi3.

Kozłowski G., Jezierski A.

Materials Science Poland

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2008

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Vol. 26, No. 3

693--697

EN

Electronic and magnetic properties of Ce2Pd1–xCoxSi3 and Ce2Pd1–xFexSi3 alloys have been calculated by the TB LMTO-ASA method. The spin polarized calculations indicate that the magnetic moment of Ce2Pd1–xCoxSi3 decreases upon the increase of the concentration x but for Ce2Pd0.5Fe0.5Si3 the value of the magnetic moment has a minimum.

2

Role of the magnetic impurities in Ni2Ti1-xMnxSn Heusler type alloys. Ab-initio calculations

Jezierski A., Kowalewski P., Dubowik J.

Materials Science Poland

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2007

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Vol. 25, No. 2

553--557

EN

We have studied electronic and magnetic properties of Ni2Ti1-xMnxSn Heusler type alloys. The calculations were carried out within the density functional theory using ab-initio TB LMTO-ASA method. We found that Ni2Ti1-xMnxSn becomes magnetic for a small manganese concentration x = 0.0625.

3

Electronic properties of LaNiIn doped with hydrogen

Wasylkowicz Ł., Jezierski A., Szytuła A., Penc B.

Materials Science Poland

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2007

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Vol. 25, No. 4

1229--1234

EN

Electronic properties of RNiInH (R = La,Ce,Nd) intermetallic hydrides were recently studied both experimentally and theoretically. In the present work, we study the influence of hydrogen on the electronic structure of LaNiIn. The electronic structure is calculated by Augmented Spin Wave (ASW) and Tight Binding Linear Muffin Tin Orbital methods within the spin density approximation. The doped hydrogen atoms modify the band structure near the Fermi level. The density of states at the Fermi level decreases with increasing hydrogen concentration but the compounds have metallic character.

4

First principles study of the isomer shift in Fe44M6Al50 (M = Ti, V, Cr, Co, Ni, Cu) alloys with B2 structure

Michalecki T., Deniszczyk J., Frąckowiak J.

Nukleonika

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2004

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Vol. 49,suppl.3

3-6

EN

The 57Fe isomer shift for Fe44M6Al50 intermetallics with the B2 structure doped with M = Ti, V, Cr, Co, Ni and Cu additions has been calculated with the tight-binding linear muffin-tin orbital (TB-LMTO) method. The effect of variation of Wigner-Seitz (WS) spheres radii on the calculated equilibrium lattice parameter (a) and isomer shift (IS) was analyzed. The calculations have shown that the 57Fe isomer shift in Fe44M6Al50 intermetallics is directly proportional to the changes in the local 4s electronic charge at Fe atoms involved by M addtions. The screening effect of 4s electrons due to changes in (4p + 3d) electronic charge is of secondary importance. The calculated dependence of the average IS on nuclear charge (Z) of the alloying metal (M) follows qualitatively the tendency observed experimentally for the M impurities in the Fe host.