Magnetic order and exchange interactions in monoatomic<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 chains

Mokrousov, Yuriy; Bihlmayer, Gustav; Blügel, Stefan; Heinze, Stefan

doi:10.1103/physrevb.75.104413

Cited by 68 publications

(82 citation statements)

References 43 publications

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“…The electronic bands in freestanding AFM chains are normally very flat and the corresponding peaks in the DOS are very sharp. 30 In this case the effect of the hybridization of the localized 3d-orbitals with extended states of Ir atoms on the DOS can be very strong. For both FM and AFM states, a slightly larger exchange splitting can be observed in C4 deposited chains, as compared to the C1 configuration, which leads also to larger spin moments of Fe atoms in the C4 arrangement ͑cf.…”

Section: Magnetic Order and Exchange Interactionsmentioning

confidence: 99%

Structurally driven magnetic state transition of biatomic Fe chains on Ir(001)

2009

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Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the ͑5 ϫ 1͒ reconstructed Ir͑001͒ surface depend sensitively on the atomic arrangement of the Fe atoms. Two structural configurations have been considered which are suggested from recent experiments. They differ by the local symmetry and the spacing between the two strands of the biatomic Fe chain. Since both configurations are very close in total energy they may coexist in experiment. We have investigated collinear ferro-and antiferromagnetic solutions as well as a collinear state with two moments in one direction and one in the opposite direction ͑↑↓↑-state͒. For the structure with a small interchain spacing, there is a strong exchange interaction between the strands and the ferromagnetic state is energetically favorable. In the structure with larger spacing, the two strands are magnetically nearly decoupled and exhibit antiferromagnetic order along the chain. In both cases, due to hybridization with the Ir substrate the exchange interaction along the chain axis is relatively small compared to free-standing biatomic iron chains. The easy magnetization axis of the Fe chains also switches with the structural configuration and is out-of-plane for the ferromagnetic chains with small spacing and along the chain axis for the antiferromagnetic chains with large spacing between the two strands. Calculated scanning tunneling microscopy images and spectra suggest the possibility to experimentally distinguish between the two structural and magnetic configurations.

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Section: Magnetic Order and Exchange Interactionsmentioning

confidence: 99%

Structurally driven magnetic state transition of biatomic Fe chains on Ir(001)

2009

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“…III with the discussion of the MLWFs for a platinum chain. Our calculations were performed with the one-dimensional version 26 of the FLEUR program and with spin-orbit coupling. [36][37][38][39] The extensions necessary to treat the spin-orbit case have been described in Sec.…”

Section: Platinummentioning

confidence: 99%

“…The current implementation allows a fast computation of MLWFs for a large variety of materials and complex geometries, including bulk, film, 25 and truly one-dimensional ͑1D͒ geometrical setups. 26 To verify our implementation we apply the method to four different systems, two different perovskite systems, SrVO 3 and BaTiO 3 ; one metallic and one ferroelectric; graphene, a covalently bonded material; and a one-dimensional Pt chain. This article is structured as follows: We start in Sec.…”

Section: Introductionmentioning

confidence: 99%

Maximally localized Wannier functions within the FLAPW formalism

Mokrousov²,

et al. 2008

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We report on the implementation of the Wannier Functions ͑WFs͒ formalism within the full-potential linearized augmented plane-wave method ͑FLAPW͒, suitable for bulk, film, and one-dimensional geometries. The details of the implementation, as well as results for the metallic SrVO 3 , ferroelectric BaTiO 3 grown on SrTiO 3 , covalently bonded graphene and a one-dimensional Pt chain are given. We discuss the effect of spin-orbit coupling on the Wannier Functions for the cases of SrVO 3 and platinum. The dependency of the WFs on the choice of the localized trial orbitals as well as the difference between the maximally localized and "first-guess" WFs is discussed. Our results on SrVO 3 and BaTiO 3 , e.g., the ferroelectric polarization of BaTiO 3 , are compared to results published elsewhere and found to be in excellent agreement.

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“…[1][2][3][4] The size and dimensionality have been shown to strongly affect the physical and chemical properties of matter. 5 Electrons in lower dimensionality undergo a quantization which is different from that in the bulk materials.…”

Section: Introductionmentioning

confidence: 99%

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

et al. 2008

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In this paper we investigated structural, electronic, and magnetic properties of 3d ͑light͒ transition metal atomic chains using first-principles pseudopotential plane-wave calculations. Infinite periodic linear, dimerized linear, and planar zigzag chain structures, as well as their short segments consisting of finite number of atoms have been considered. Like Cu, the periodic, linear chains of Mn, Co, and Ni correspond to a local shallow minimum. However, for most of the infinite periodic chains, neither linear nor dimerized linear structures are favored; to lower their energy the chains undergo a structural transformation to form planar zigzag and dimerized zigzag geometries. Dimerization in both infinite and finite chains is much stronger than the usual Peierls distortion and appears to depend on the number of 3d electrons. As a result of dimerization, a significant energy lowering occurs which, in turn, influences the stability and physical properties. Metallic linear chain of vanadium becomes half-metallic upon dimerization. Infinite linear chain of scandium also becomes half-metallic upon transformation to the zigzag structure. An interplay between the magnetic ground state and the atomic as well as the electronic structure of the chain has been revealed. The end effects influence the geometry, the energetics, and the magnetic ground state of the finite chains. Structure optimization performed using noncollinear approximation indicates significant differences from the collinear approximation. Variation of the cohesive energy of infinite-and finite-size chains with respect to the number of 3d electrons is found to mimic the well-known bulk behavior. The spin-orbit coupling of finite chains is found to be negligibly small.

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Magnetic order and exchange interactions in monoatomic3dtransition-metal chains

Cited by 68 publications

References 43 publications

Structurally driven magnetic state transition of biatomic Fe chains on Ir(001)

Structurally driven magnetic state transition of biatomic Fe chains on Ir(001)

Maximally localized Wannier functions within the FLAPW formalism

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

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