Size and structural dependence of the magnetic properties of small 3<i>d</i>-transition-metal clusters

Pastor, G. M.; Dorantes-Dávila, J.; Bennemann, K. H.

doi:10.1103/physrevb.40.7642

Cited by 301 publications

(144 citation statements)

References 38 publications

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“…For instance, they are comparable with the calculated value of 7.7 meV per atom obtained for fcc magnetic iron clusters Fe n with n = 13-19. 28 In spite of the fact that the actual ground states of the considered nanotubes are the AFM states with S =0 ͑which are only 45 and 50 meV below the FM state͒, our results support the possibility of implementing stable nanomagnets using finite pieces of zigzag carbon nanotubes. 19,20 When an axially directed electric field of intensity E is applied, the binding energies behave in a similar way as for zero electric field.…”

Section: A Binding Energy and Interaction Energy With The External Esupporting

confidence: 48%

“…A further analysis of the spin properties of the S = 0 AFM ground state in the absence of electric field is displayed in Fig. 11 where we present the spin ␣ and ␤ 28 . The net spin density ͑in a.u.͒ is indicated by the different colors: 0.0003, red; 0.00015, yellow; 0.00, green; −0.000 15, light blue; and −0.000 30, dark blue.…”

Section: B Characterization Of the Edge Statesmentioning

confidence: 99%

“…II we briefly explain the method used to solve the Kohn-Sham equations of DFT and we describe the two finite pieces of the ͑14,0͒ nanotube that we have analyzed, C 168 H 28 and C 112 H 28 . In Sec.…”

Section: Introductionmentioning

confidence: 99%

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Half-metallic finite zigzag single-walled carbon nanotubes from first principles

et al. 2008

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Density-functional calculations predict half-metallicity in zigzag single-walled carbon nanotubes of finite length with the two ends saturated with hydrogen. We have analyzed the change of the ␣-and ␤-spin electronic gaps under the influence of an electric field applied along the nanotube axis. The half-metallic behavior, in which the electronic gap is zero for one spin flavor and nonzero for the other, is obtained for a critical electric field of 3.0/ w V / Å, where w is the length of the nanotube. This critical field is the same as that predicted for graphene nanoribbons. By a detailed analysis of the spin structure of the ground state, we show the relevance of the edge states, electronic states spatially localized at the carbon atoms of the nanotube boundaries, on the on-set of half-metallicity, and on the magnetic properties of the finite semiconducting zigzag nanotubes.

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Section: A Binding Energy and Interaction Energy With The External Esupporting

confidence: 48%

Section: B Characterization Of the Edge Statesmentioning

confidence: 99%

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Half-metallic finite zigzag single-walled carbon nanotubes from first principles

et al. 2008

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“…We shall finally discuss how noncollinear effects might provide a way to ameliorate the disagreement between the measured total magnetic moments of Cr N (N ≥ 9) by Bloomfield et al 24 and previous theoretical results 23,25 . The Stern-Gerlach experiment extracted an upper bound for M at , M at < 0.77 µ B , assuming a superparamagnetic behavior of the chromium clusters.…”

Section: Resultsmentioning

confidence: 99%

“…We find noncollinear spin-configurations for all investigated clusters. We demonstrate the influence of noncollinearity on the geometry and on the total magnetic moment and discuss how this reduces the discrepancy concerning the magnetization of some chromium clusters between the experiment by Bloomfield et al 24 and some previous theoretical results 23,25 .…”

Section: Introductionmentioning

confidence: 95%

Noncollinear magnetic ordering in small chromium clusters

Kohl

Bertsch

1999

Phys. Rev. B

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We investigate noncollinear effects in antiferromagnetically coupled clusters using the general, rotationally invariant form of local spin-density theory. The coupling to the electronic degrees of freedom is treated with relativistic non-local pseudopotentials and the ionic structure is optimized by Monte-Carlo techniques. We find that small chromium clusters (N ≤ 13) strongly favor noncollinear configurations of their local magnetic moments due to frustration. This effect is associated with a significantly lower total magnetization of the noncollinear ground states, ameliorating the disagreement between Stern-Gerlach measurements and previous collinear calculations for Cr12 and Cr13. Our results further suggest that the trend to noncollinear configurations might be a feature common to most antiferromagnetic clusters.

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Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

Sun

Luo

Zhao

et al. 1999

phys. stat. sol. (b)

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Using an empirical many‐body potential and a genetic algorithm, the geometries of small V3 to V19 clusters have been optimized. We find that the clusters do not mimic the bulk structure and undergo significant geometrical changes with size. Based on the optimization geometries, the d electronic structure and magnetic properties of V clusters are studied, by using a Hubbard tight‐binding model Hamiltonian in the unrestricted Hartree‐Fock approximation. The calculated average magnetic moments for these clusters are consistent with the upper limits obtained from experiments. The total density of states (TDOS) and the local density of states (LDOS) of d electrons shed light on the evolution of the electronic properties.

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Size and structural dependence of the magnetic properties of small 3d-transition-metal clusters

Cited by 301 publications

References 38 publications

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

Half-metallic finite zigzag single-walled carbon nanotubes from first principles

Noncollinear magnetic ordering in small chromium clusters

Structural, Electronic, and Magnetic Properties of Small Vanadium Clusters

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