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- W2062609761 abstract "Stimulated by recent experimental evidence for the formation of ultrathin close-packed films of vanadium (V) and also indication of ferromagnetic order in epitaxial $mathrm{V}∕mathrm{Ru}$ multilayers, we have performed first-principles electronic structure and total energy calculations to study the stability and magnetism of the metastable hcp and fcc structures of V and also the effects of the surface and interface on these properties. The systems include ultrathin films of a few monolayers of V grown on hcp (0001) ruthenium (Ru) substrates and $mathrm{V}∕mathrm{Ru}$ superlattices as well as bulk bcc, fcc, and hcp structures. Our investigations are based on density-functional theory with local density approximation plus generalized gradient corrections. Both the frozen-core projector augmented-wave approach and the all-electron full-potential linearized augmented-plane-wave method are utilized. First, our calculations show that all three bulk structures are nonmagnetic at their respective minimal energy lattice constants. However, all the three structures transit first to a low-spin ferromagnetic phase and then to a high-spin phase as the lattices expand. Second, we find that thin films on hcp (0001) Ru with one monolayer of V in either hcp or fcc stacking sequence have a magnetic moment of the order of $1{ensuremath{mu}}_{B}$. A thin film of three monolayers of V in fcc stacking sequence is weakly ferromagnetic, though the other thin films with more than one monolayer of V are essentially nonmagnetic. A free-standing film of three V monolayers in hcp stacking sequence is also ferromagnetic with sizable magnetic moments. We also find that the ${mathrm{V}}_{2}(mathrm{hcp})∕{mathrm{Ru}}_{6}(mathrm{hcp})$ and ${mathrm{V}}_{3}(mathrm{hcp})∕{mathrm{Ru}}_{5}(mathrm{hcp})$ superlattices exhibit ferromagnetism with a small total magnetic moment of a few tenths of ${ensuremath{mu}}_{B}$. Lattice relaxation has the trend of decreasing the magnitude of the magnetic moments. All the other ${mathrm{V}}_{n}∕{mathrm{Ru}}_{m}(mathrm{hcp})$ superlattices ($n=1,4,5$ and $m=5,6$ as well as $n=3$ with fcc or bcc stacking sequence) are essentially nonmagnetic. Finally, our calculations show that the stacking sequence has significant effects on the formation of stable atomic magnetic moments of V and is also important for the energetic stability of these systems." @default.
- W2062609761 created "2016-06-24" @default.
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- W2062609761 date "2005-06-30" @default.
- W2062609761 modified "2023-09-25" @default.
- W2062609761 title "Density-functional theory calculation of electronic and magnetic properties of hexagonalV∕Ruthin films and superlattices" @default.
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- W2062609761 doi "https://doi.org/10.1103/physrevb.71.214442" @default.
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