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Theoretical study of α-U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties · arXivDesk

1112.2736Dec 12, 2011Thin Solid Films 2011

Theoretical study of $α$ -U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties

M. Zarshenas, S. Jalali Asadabadi

Mesoscale and Nanoscale Physics Strongly Correlated Electrons

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Abstract

Structural, electronic and magnetic properties were calculated for the optimized $α$ -U/W(110) thin films (TFs) within the density functional theory. Our optimization for 1U/7W(110) shows that the U-W vertical interlayer spacing (ILS) is expanded by 14.0% compared to our calculated bulk W-W ILS. Spin and orbital magnetic moments (MMs) per U atom were found to be enhanced from zero for the bulk of $α$ -U to 1.4 $μ_B$ and -0.4 $μ_B$

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Structural, electronic and magnetic properties were calculated for the optimized α-U/W(110) thin films (TFs) within the density functional theory. Our optimization for 1U/7W(110) shows that the U-W vertical interlayer spacing (ILS) is expanded by 14.0% compared to our calculated bulk W-W ILS.

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The paper addresses: Theoretical study of α-U/W(110) thin films from density functional theory calculations: Structural, magnetic and electronic properties.
Structural, electronic and magnetic properties were calculated for the optimized α-U/W(110) thin films (TFs) within the density functional theory.