Ab Initio Study on the Structural and Magnetic Properties of Co-Pd and Co-Pt Linear and Zigzag Nanowires

L., X.; Li, J. H.; Ju, Hailang; Chen, X. B.; Li, B. H.

doi:10.1080/10584587.2012.686823

Cited by 1 publication

(1 citation statement)

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“…Recently, the magnetic properties of various bi-metallic 3d-5d chains of linear and zigzag shape have been investigated. [23][24][25] The calculations are carried out within the fullpotential linearized augmented plane wave method (FLAPW) 26,27 as implemented in the FLEUR code 28 . In order to deal with the large unit cell anticipated for chiral magnetic spirals, we treat the magnetic structure in reciprocal space by making use of the generalized Bloch theorem [29][30][31] in the absence of the spin-orbit interaction, which allows the calculation of incommensurate magnetic spirals in the chemical unit cell.…”

Section: Introductionmentioning

confidence: 99%

Dzyaloshinskii-Moriya interaction and chiral magnetism in3d−5dzigzag chains: Tight-binding model andab initiocalculations

Kashid

Schena

Zimmermann³

et al. 2014

Phys. Rev. B

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We investigate the chiral magnetic order in free-standing planar 3d-5d bi-atomic metallic chains (3d: Fe, Co; 5d: Ir, Pt, Au) using first-principles calculations based on density functional theory. We found that the antisymmetric exchange interaction, commonly known as Dzyaloshinskii-Moriya interaction (DMI), contributes significantly to the energetics of the magnetic structure. For the Fe-Pt and Co-Pt chains, the DMI can compete with the isotropic Heisenberg-type exchange interaction and the magneto-crystalline anisotropy energy (MAE), and for both cases a homogeneous left-rotating cycloidal chiral spin-spiral with a wave length of 51Å and 36Å, respectively, were found. The sign of the DMI, that determines the handedness of the magnetic structure changes in the sequence of the 5d atoms Ir(+), Pt(−), Au(+). We used the full-potential linearized augmented plane wave method and performed self-consistent calculations of homogeneous spin spirals, calculating the DMI by treating the effect of spin-orbit interaction (SOI) in the basis of the spin-spiral states in first-order perturbation theory. To gain insight into the DMI results of our ab initio calculations, we develop a minimal tight-binding model of three atoms and 4 orbitals that contains all essential features: the spin-canting between the magnetic 3d atoms, the spin-orbit interaction at the 5d atoms, and the structure inversion asymmetry facilitated by the triangular geometry. We found that spin-canting can lead to spin-orbit active eigenstates that split in energy due to the spin-orbit interaction at the 5d atom. We show that, the sign and strength of the hybridization, the bonding or antibonding character between d-orbitals of the magnetic and non-magnetic sites, the bandwidth and the energy difference between states occupied and unoccupied states of different spin projection determine the sign and strength of the DMI. The key features observed in the trimer model are also found in the first-principles results.

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