First-principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

Qian, Xianghong; Hübner, Wolfgang

doi:10.1103/physrevb.60.16192

Cited by 93 publications

(87 citation statements)

References 28 publications

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“…The relaxations of the interlayer spacings are stated with respect to the interlayer distances of bulk W͑001͒, W͑110͒, and W͑111͒ layer spacings, respectively, where ⌬d 0 is the relaxation of the interface layer spacing between adatom and W and ⌬d n and ⌬d −n are for the layer spacings that are n layers away from interface in the adatom film and W substrate, respectively. For the case of Fe on W͑110͒, our results are in good agreement with the previous calculations 12 and the experimental data. 13 We see that the first and second Ni monolayers on W͑100͒ and ͑111͒ and the first monolayer of Ni/ W͑110͒ have no magnetic moments.…”

Section: Methods Of Calculationsupporting

confidence: 91%

Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study

et al. 2005

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Local density functional calculations are used to investigate the structural, cohesive, and magnetic properties of Ni, Co, and Fe on various orientations of the W surface. We found that all these elements wet all the W surface orientations for at least one monolayer so that thermodynamically stable ultrathin coatings of these elements can be formed. However, the magnetic properties are strongly orientation dependent. We will see that thermodynamically stable and ferromagnetic ultrathin coatings with large differences between the majorityand minority-spin density of states near the Fermi level may be realizable for some of these 3d metals on some orientations of the tungsten surface.

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Section: Methods Of Calculationsupporting

confidence: 91%

Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study

et al. 2005

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“…The unit cell contains a vacuum thickness twice that of the ML + slab, as customary. Dipolar effects were computationally corrected, too [63][64][65] 12 ]5p 6 5d 1 6s 2 for Tm. The cutoff energy was set at an optimal value of 600 eV which warrants a convergence of <10 −5 eV for the (110)W slab but just 10 −2 -10 −3 eV when the Tm-ML is considered.…”

Section: Structural Characterizationmentioning

confidence: 99%

Structure and magnetism of Tm atoms and monolayers on W(110)

et al. 2014

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We investigated the growth and magnetic properties of Tm atoms and monolayers deposited on a W(110) surface using scanning tunneling microscopy and x-ray magnetic circular and linear dichroism. The equilibrium structure of Tm monolayer films is found to be a strongly distorted hexagonal lattice with a Moiré pattern due to the overlap with the rectangular W(110) substrate. Monolayer as well as isolated Tm adatoms on W present a trivalent ground-state electronic configuration, contrary to divalent gas phase Tm and weakly coordinated atoms in quench-condensed Tm films. Ligand field multiplet simulations of the x-ray absorption spectra further show that Tm has a |J = 6,J z = ±5 electronic ground state separated by a few meV from the next lowest substates |J = 6,J z = ±4 and |J = 6,J z = ±6 . Accordingly, both the Tm atoms and monolayer films exhibit large spin and orbital moments with out-of-plane uniaxial magnetic anisotropy. X-ray magnetic dichroism measurements as a function of temperature show that the Tm monolayers develop antiferromagnetic correlations at about 50 K. The triangular structure of the Tm lattice suggests the presence of significant magnetic frustration in this system, which may lead to either a noncollinear staggered spin structure or intrinsic disorder.

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“…For the relaxed interlayer distances the energy differences between the different magnetic structures were compared in the p(2ϫ2) unit cell. For W, we assumed the experimental lattice constant of a W ϭ3.165 Å and the ideal bcc interlayer spacing, as the W interlayer relaxation is small as shown by Qian and Hübner 28 for Fe on W͑110͒. Due to the large difference in the ͑in-plane͒ lattice constants between Mn and W, pseudomorphic growth conditions introduce a large strain on Mn, and strong Mn interlayer relaxations are expected.…”

Section: A Computational Detailsmentioning

confidence: 99%

Structural, electronic, and magnetic properties of a Mn monolayer on W(110)

et al. 2002

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In this paper we establish a monolayer of Mn on W͑110͒ as a model system for two-dimensional itinerant antiferromagnetism. Combining scanning tunneling microscopy ͑STM͒, low-energy electron diffraction, and ab initio calculations performed with the full-potential linearized augmented plane wave method we have studied the structural, electronic, and magnetic properties of a Mn monolayer on W͑110͒. Our experimental results indicate that in spite of the huge tensile strain Mn grows pseudomorphically on W͑110͒ up to a thickness of three monolayers. Intermixing between the Mn overlayer and the W substrate can be excluded. Using these structural data as a starting point for the ab initio calculations of one monolayer Mn on W͑110͒ we conclude that ͑i͒ Mn is magnetic and exhibits a large magnetic moment of 3.32 B , ͑ii͒ the magnetic moments are arranged in a c(2ϫ2) antiferromagnetic order, ͑iii͒ the easy axis of the magnetization is in plane and points along the ͓11 0͔ direction, i.e., the direction along the long side of the ͑110͒ surface unit cell with a magnetocrystalline anisotropy energy of 1.3-1.5 meV, and ͑iv͒ the Mn-W interlayer distance is 2.14 Å. The calculated electronic structure of a Mn monolayer on W͑110͒ is compared with experimental scanning tunneling spectroscopy results. Several aspects are in nice agreement, but one cannot unambiguously deduce the magnetic structure from such a comparison. The proposed two-dimensional antiferromagnetic ground state of a Mn monolayer on W͑110͒ is directly verified by the use of spin-polarized STM ͑SP-STM͒ in the constant-current mode, and an in-plane easy magnetization axis could be confirmed using tips with different magnetization directions. We compare the measurements with theoretically determined SP-STM images calculated combining the Tersoff-Hamann model extended to SP-STM with the ab initio calculation, resulting in good agreement.

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First-principles calculation of structural and magnetic properties for Fe monolayers and bilayers on W(110)

Cited by 93 publications

References 28 publications

Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study

Cohesive and magnetic properties of Ni, Co, and Fe on W(100), (110), and (111) surfaces: A first-principles study

Structure and magnetism of Tm atoms and monolayers on W(110)

Structural, electronic, and magnetic properties of a Mn monolayer on W(110)

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