Magnetism of 3<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mi>d</mml:mi></mml:mrow></mml:math>transition-metal monolayers on Rh(100)

Al-Zubi, A.; Bihlmayer, Gustav; Blügel, Stefan

doi:10.1103/physrevb.83.024407

Cited by 23 publications

(23 citation statements)

References 48 publications

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“…The change from FM to AFM order of the Fe monolayers deposited on Ag(001) or W(001) can then be attributed to a change in sign of the nearestneighbor coupling constant, J 1 , by the substrate through its hybridization with the monolayer [8]. Similar trends were found for 4d TMs in (111) and (001) orientation [9,10]. If the influence of the substrate is tuned such that Heisenberg interactions between two spins, also named two-spin interactions, become small, higher-order spin interactions such as the biquadratic term or cyclic 4-spin exchange become important [11,12].…”

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confidence: 68%

Modeling magnetism of hexagonal Fe monolayers on 4d substrates

Al-Zubi

Bihlmayer

Blügel

2011

Physica Status Solidi (b)

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Mapping the total energies obtained from first principles calculations to model Hamiltonians is a powerful technique to explore the magnetic ground state of a system. We analyze the applicability of this approach in the presence of highly polarizable substrates, e.g. for an ultrathin Fe layer on Pd(111), Rh(111), Ru(0001), or Tc(0001). We find that the traditionally accepted model Hamiltonians (Heisenberg plus nearest neighbor higher-order spin Hamiltonians) are not sufficient to capture the magnetic interactions in these systems and examine new terms that can be included to improve the description. Challenges for this technique are exemplified by the double-rowwise antiferromagnetic (AFM) ground state predicted for Fe/Rh(111). Usually, magnetic structures are explained within classical spin models like the Heisenberg model, H ¼ Àð1=2ÞTheir foundation results primarily from quantum mechanical exchange interactions of different orders and between different neighbors, and is expressed by spin operators, Ŝ. Typically, the operator is then replaced by the expectation value, S, and quantum fluctuations are neglected. The change from FM to AFM order of the Fe monolayers deposited on Ag(001) or W(001)

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confidence: 68%

Modeling magnetism of hexagonal Fe monolayers on 4d substrates

Al-Zubi

Bihlmayer

Blügel

2011

Physica Status Solidi (b)

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“…17 The films are modeled by a symmetric seven-layer Rh(001) slab covered by 3d transition-metal monolayers (ML) on each side, using the calculated Rh in-plane lattice constant 3.819Å in Ref. 5. The plane wave (PW) cutoff parameter is chosen as k max = 7.56Å −1 with a muffin-tin sphere radius of R MT = 1.22Å for the 3d atoms and 1.28Å for the Rh atoms.…”

Section: Computational Detailsmentioning

confidence: 99%

“…4 3d transition metal monolayers on rhodium substrate have been systematically investigated within ab initio calculations in Ref. 5: The magnetic order was found to be ferromagnetic for Co whereas Fe favors an antiferromagnetic (AFM) ground state. In addition, calculations of the magnetic anisotropy energy (MAE) showed that the magnetization of both Fe and Co is oriented in-plane.…”

Section: Introductionmentioning

confidence: 99%

Ab initioinvestigations of magnetic properties of FeCo monolayer alloy films on Rh(001)

2012

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The objective of this work is to employ spin-polarized density functional theory (sDFT) calculations for the exploration of ultrathin magnetic films with large magnetic moments and a strong perpendicular anisotropy. Monolayer films of Fe 1−x Co x (with x = 0, 0.25, 0.5, 0.75, and 1) on Rh(001) were addressed to study their magnetic properties using the all-electron full-potential linearized augmented plane wave (FLAPW) method in film geometry. We studied the magnetic order of these films including structural relaxations of the topmost layers. Fe 1−x Co x monolayer films were found to be ferromagnetic (FM) in a broad range of Co content x with a maximum magnetic moment of 2.8 μ B and of an out-of-plane magneto-crystalline anisotropy of 0.25 meV per magnetic atom at x = 0.5. The sDFT results were mapped onto a classical Heisenberg model, demonstrating FM Fe-Co and Co-Co couplings, while the Fe-Fe interaction is antiferromagnetic on Rh(001). The ordering temperature of the FeCo film was estimated to be well above room temperature (482 K).

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“…From previous experimental studies it is not clear whether zero net magnetization states, such as antiferromagnetism or a complex non-collinear state, exist in ultrathin Fe films. Theoretical calculations were carried out by two independent groups [8,9] and it was reported that 1 ML Fe films show a c(2 Â 2) antiferromagnetic state with an in-plane magnetic anisotropy. To reveal the local magnetic ordering, it is necessary to study Fe films with a method sensitive to atomic-scale magnetic structures.…”

Section: Introductionmentioning

confidence: 99%