Ab Initio Study of Iron and Cr/Fe(001)

Herper, Heike C.; Hoffmann, E.; Entel, P.

doi:10.1080/01411590290023076

Cited by 7 publications

(3 citation statements)

References 15 publications

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“…In line with our results the enhanced moments at the surface layer have been obtained also for mixed Cr overlayers on Fe(100) [41,42]. Moreover, our results for the Cr moments in different surface layers in dilute Fe-Cr alloy are in good agreement with those of Kiejna and Wachowicz [15].…”

Section: Interplay Of Magnetic Momentssupporting

confidence: 92%

First-principles atomistic study of surfaces of Fe-rich Fe–Cr

Ropo¹,

Kokko²,

Airiskallio³

et al. 2011

J. Phys.: Condens. Matter

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The surface properties of Fe-rich ferromagnetic Fe-Cr alloys are investigated using a first-principles quantum-mechanical method. In dilute alloys, the surfaces are dominated by Fe, whereas the Cr-containing surfaces become favorable when the bulk Cr concentration exceeds the limit of ∼ 10 atomic per cent. The abrupt change in the surface behavior is the consequence of complex competing magneto-chemical interactions between the alloying atoms. Considering the quantities of various features: equilibrium surface profiles, chemical potentials, segregation energies, surface energies, magnetic moments, mixing energies and pair interactions, within a wider range of bulk and surface concentrations enables us to build a comprehensive picture of the physics of Fe-Cr surfaces. Using the present achievements many previously controversial results can now be merged into a consistent model of Fe-rich Fe-Cr alloys.

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Section: Interplay Of Magnetic Momentssupporting

confidence: 92%

First-principles atomistic study of surfaces of Fe-rich Fe–Cr

Ropo¹,

Kokko²,

Airiskallio³

et al. 2011

J. Phys.: Condens. Matter

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“…As shown in figure 1, the calculations furthermore reveal the existence of two FM states in fcc Fe, namely a high-spin, high-volume (HS) and a low-spin, low-volume (LS) state separated from the AFM state by 45 meV and 29 meV, respectively. The results on bcc, fcc and hcp Fe are in qualitative agreement with ab initio calculations from Entel et al [27,28]. Experimental evidence for the AFM ground state of γ -Fe and the existence of the FM HS state is summarized in [29].…”

Section: Total-energy Calculationssupporting

confidence: 81%

Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials

Müller

Erhart

Albe

2007

J. Phys.: Condens. Matter

163

179

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A new analytic bond-order potential for iron is presented that has been fitted to experimental data and results from first-principles calculations. The angular-dependent functional form allows a proper description of a large variety of bulk, surface and defect properties, including the Bain path, phonon dispersions, defect diffusivities and defect formation energies. By calculating Gibbs free energies of body-centred cubic (bcc) and face-centred cubic (fcc) iron as a function of temperature, we show that this potential is able to reproduce the transitions from α-iron to γ-iron and δ-iron before the melting point. The results are compared to four widely used embedded-atom-method potentials for iron.

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“…This means that magnetic moments allow Table 1 Calculated lattice a) constants and bulk moduli (B) of bcc-Fe (fm) and bcc-Cr (af). The pseudopotential calculations (PS) are taken from Herper et al [37]. Experimental data (expt) for Fe are from Acet et al [38].…”

Section: Mbmentioning

confidence: 99%

Diffusion, surface alloy formation, and spin alignment in Fe/Cr(001) systems and superlattices

Kellou

Aourag

2003

Physica Status Solidi (b)

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We present first principle calculations, based on the generalized gradient approximation (GGA), of Fe/Cr(001) layered structures and superlattices. The energetics of ferromagnetic overlayer (Fe) deposition on antiferromagnetic substrate (Cr (001)) is investigated. We have found that Cr layers prefer antiferromagnetic (af) coupling in Cr(001) thin films. The same coupling is found between Fe and Cr layers in Fe/Cr (001) systems. The last Fe and Cr layers are more or less af coupled in Fe n /Cr n (001) superlattices. The deposition of Fe overlayer on Cr(001) favors bilayer rather than monolayer formation, which leads to an ordered surface alloy formation. More detailed investigations have confirmed that surface alloy formation is possible for Fe 50 Cr 50 /3Cr(001), in agreement with ultra-high vacuum scanning tunneling microscope observations, which confirm that Fe atoms incorporate into the Cr surface, forming a well-ordered surface alloy of Fe 50 Cr 50 .

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Ab Initio Study of Iron and Cr/Fe(001)

Cited by 7 publications

References 15 publications

First-principles atomistic study of surfaces of Fe-rich Fe–Cr

First-principles atomistic study of surfaces of Fe-rich Fe–Cr

Analytic bond-order potential for bcc and fcc iron—comparison with established embedded-atom method potentials

Diffusion, surface alloy formation, and spin alignment in Fe/Cr(001) systems and superlattices

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