Structural, electronic, and magnetic properties of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:mrow></mml:math>transition metal monatomic chains: First-principles calculations

Ataca, Can; Cahangirov, Seymur; Durgun, Engin; Jang, Y.-R.; Çiraci, S.

doi:10.1103/physrevb.77.214413

Cited by 68 publications

(71 citation statements)

References 54 publications

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“…While the exchange interactions have been explored intensively for finite TM magnetic clusters, both freestanding and deposited on surfaces, 9,17-20 the work for infinite monatomic TM chains concentrated almost exclusively on collinear magnetic solutions. 10,[21][22][23][24][25][26] The occurrence of noncollinear magnetic states and analysis of exchange interaction beyond the first neighbor in freestanding and deposited monatomic chains has come into the focus of interest only recently, [27][28][29] while a conclusive evidence for a spin-spiral ground state, or more complicated spin textures, The E and q axes have been added for one curve for clarity (lower right corner of right graph). In that particular case, the global energy minimum is at the end; that is, for q = 0.5 and the AFM state is most favorable.…”

Section: Introductionmentioning

confidence: 99%

Noncollinear magnetism in freestanding and supported monatomic Mn chains

Schubert¹,

Mokrousov

Ferriani

et al. 2011

Phys. Rev. B

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Using first-principles calculations, we study the occurrence of noncollinear magnetic order in monatomic Mn chains. First, we focus on freestanding Mn chains and demonstrate that they exhibit a pronounced noncollinear ground state in a large range of interatomic distances between atoms in the chain. By artificially varying the atomic number of Mn we investigate how the magnetic ground state is influenced by alloying the Mn chains with Fe and Cr. With increasing number of 3d electrons we find a smooth transition in the magnetic phase space starting from an antiferromagnetic state for pure Cr chains through a regime of noncollinear ground states for Mn-rich chains to a ferromagnetic solution approaching the limit of pure Fe chains. Second, we investigate the magnetism in supported Mn chains on the (110) surfaces of Cu, Pd, and Ag. We show that even a weak chain-surface hybridization is sufficient to dramatically change the magnetic coupling in the chain. Nevertheless, while we observe that Mn chains are antiferromagnetic on Pd(110), a weak noncollinear magnetic order survives for Mn chains on Cu(110) and Ag(110) a few meV in energy below the antiferromagnetic solution. We explain the sensitive dependence of the exchange interaction in Mn chains on the interatomic distance, chemical composition, and their environment based on the competition between the ferromagnetic double exchange and the antiferromagnetic kinetic exchange mechanism. Finally, we perform simulations which predict that the noncollinear magnetic order of Mn chains on Cu(110) and Ag(110) could be experimentally verified by spin-polarized scanning tunneling microscopy.

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Section: Introductionmentioning

confidence: 99%

Noncollinear magnetism in freestanding and supported monatomic Mn chains

Schubert¹,

Mokrousov

Ferriani

et al. 2011

Phys. Rev. B

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“…TM nanochains have linear and planar zig-zag structures [40]. Since linear chains lattice constant just match with the quasi-one-dimensional unit cell length of armchair SWLiFNTs, we considered linear chains encapsulated on armchair LiFNTs.…”

Section: Tm Nanochains @Lifnts 321 Freestanding Tm Nanochainsmentioning

confidence: 99%

Structural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in armchair LiF nanotubes

Nia

Moradian

Shahrokhi

2017

Materials Science-Poland

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Structural, electronic and magnetic properties of transition metal TM (TM = Fe, Co and Ni) atomic chains wrapped in single walled LiF armchair nanotubes have been investigated by the first-principles calculations in the framework of the density functional theory. The generalized gradient approximation (GGA) with Hubbard repulsion potential and without Hubbard repulsion was employed to describe the exchange-correlation potential. It is found that all these TM chains @LiFNTs systems have negative formation energy so they are stable and exothermic. Total density of states and partial densities of states analyses show that the spin polarization and the magnetic moment of TM chains @LiFNTs(n,n) systems come mostly from the TM atom chains. All these nanocomposites are ferromagnetic (FM) and spin splitting between spin up and down is observed. The high magnetic moment and spin polarization of the TM chains @LiFNT(n,n) systems show that they can be used as magnetic nanostructures possessing potential current and future applications in permanent magnetism, magnetic recording, and spintronics.

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“…43 In the vicinity of this crossover point, the Mn spins favor noncollinear magnetic order. [44][45][46] To demonstrate a strong tendency of Mn spin moments to AFM coupling at smaller values of d Mn-Mn , we plot the energy difference between the P↑↑ and P↓↑ states in Fig. 2(a).…”

Section: B Collinear Magnetic States Of the Junction From Tunneling mentioning

confidence: 99%

Conductance fingerprints of noncollinear magnetic states in single-atom contacts: A first-principles Wannier-functions study

et al. 2012

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We present a first-principles computational scheme for investigating the ballistic transport properties of onedimensional nanostructures with noncollinear magnetic order. The electronic structure is obtained within density functional theory as implemented in the full-potential linearized augmented plane-wave method and mapped to a tight-binding-like transport Hamiltonian via noncollinear Wannier functions. The conductance is then computed based on the Landauer formula using the Green's function method. As a first application, we study the conductance between two ferromagnetic Co monowires terminated by single Mn apex atoms as a function of Mn-Mn separation. We vary the Mn-Mn separation from the contact (about 2.5 to 5Å) to the far tunneling regime (5 to 10Å). The magnetization direction of the Co electrodes is chosen either in parallel or antiparallel alignment and we allow for different spin configurations of the two Mn spins. In the tunneling and into the contact regime, the conductance is dominated by s-d z 2 states. In the close contact regime (below 3.5Å), there is an additional contribution for a parallel magnetization alignment from the d xz and d yz states which give rise to an increase of the magnetoresistance as it is absent for antiparallel magnetization. If we allow the Mn spins to relax, a noncollinear spin state is formed close to contact due to the competition of ferromagnetic coupling between Mn and Co and antiferromagnetic coupling between the Mn spins. We demonstrate that the transition from a collinear to such a noncollinear spin structure as the two Mn atoms approach leaves a characteristic dip in the distance-dependent conductance and magnetoresistance of the junction. We explain this modification of the spin-valve effect due to the noncollinear spin state based on the spin-dependent hybridization between the d xz,yz states of the Mn spins and their coupling to the Co electrodes.

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Structural, electronic, and magnetic properties of3dtransition metal monatomic chains: First-principles calculations

Cited by 68 publications

References 54 publications

Noncollinear magnetism in freestanding and supported monatomic Mn chains

Noncollinear magnetism in freestanding and supported monatomic Mn chains

Structural, electronic and magnetic properties of Fe, Co, Ni monatomic nanochains encapsulated in armchair LiF nanotubes

Conductance fingerprints of noncollinear magnetic states in single-atom contacts: A first-principles Wannier-functions study

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