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Effect of Al Substitution on the Electronic and Magnetic Properties of GdCo_5

100%
Szajek A., Malinowski W.
Acta Physica Polonica A
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2002
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vol. 101
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issue 4
525-536
EN
Experimental data show that aluminium doped RCo_5 systems crystallize in CaCu_5-type structure for most of the rare-earth elements (R). Al impurities randomly occupy one of the two possible positions (2c and 3g) and there is a critical concentration of Al, x_c=2.0, for RCo_{5-x}Al_x when the Co sublattice becomes nonmagnetic. The ab initio self-consistent calculations show strong dependence of magnetic properties of GdCo_{5-x}Al_x on concentration of Al and position of the impurities in the unit cell, furthermore to fulfil experimental observation of existence of critical concentration, x_c=2.0, the Al impurities should prefer 3g positions otherwise the magnetic moments on Co atoms do not vanish.
2
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The Electronic and Magnetic Properties οf UNiAs_2 Antiferromagnet

81%
Werwiński M., Szajek A., Leśniak P., Malinowski W.
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issue 2
413-416
EN
UNiAs_2 band structure has been calculated based on two full-potential methods: full potential linearized augmented plane wave implemented in WIEN2k code and full-potential local-orbital minimum-basis in FPLO code. Starting from the local (spin) density approximation (L(S)DA) we verified either the orbital polarization correction or the LSDA+U approach with the Coulomb repulsion energies U of 0-4 eV for the uranium 5f electrons. Calculated magnetic moments confirm antiferromagnetic ground state and collinear magnetic sequence. The best agreement with experimental results has been achieved by applying orbital polarization corrections, the magnetic moment on uranium amounts to 1.76 μ_{B} per U atom.
3
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Magnetic Properties of the U_5Ge_4 Compound Based on Ab initio Calculations

81%
Szajek A., Werwiński M., Malinowski W., Leśniak P.
Acta Physica Polonica A
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2009
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vol. 115
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issue 1
251-253
EN
U_5Ge_4 crystallizes in a hexagonal Ti_5Ga_4 type structure with two inequivalent crystallographic sites occupied by uranium atoms. The band structure calculations were performed by the full-potential local-orbital minimum basis band structure code. The calculations showed that on both types of uranium atoms small magnetic moments are formed and their values are equal to 0.08 and 0.15 μ_{B}/atom, respectively.
4
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Electronic Structure and Magnetic Properties of Ce_5CuPb_3 Based on Ab Initio Calculations

71%
Werwiński M., Szajek A., Leśniak P., Malinowski W., Stasiak M.
Acta Physica Polonica A
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2012
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vol. 121
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issue 5-6
1182-1184
EN
Ce_5CuPb_3 band structure has been calculated based on two ab initio methods: full potential-linearized augmented plane wave implemented in WIEN2k code and full-potential local-orbital minimum-basis in FPLO code. The calculations were performed with and without spin polarization. Starting from the generalized gradient approximation we additionally tested either an orbital polarization correction and the GGA+U approach with the Coulomb repulsion energies U varied from 0 to 6.7 eV within the Ce 4f electron shell. The calculations confirmed possible antiparallel alignment of the magnetic moments of the cerium atoms in the low temperature phase.
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