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Schrupp, D.2
Rotenberg, E.3
Rossnagel, K.4
Koh, H.5
Blaha, P.6
Claessen, R.7
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J. Schäfer, M. Hoinkis, E. Rotenberg, P. Blaha, and R. Claessen: Phys. Rev. B 72 (2005) 155115.
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to be published in
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X. Y. Cui, K. Shimada, M. Hoesch, Y. Sakisaka, H. Kato, Y. Aiura, S. Negishi, M. Higashiguchi, Y. Miura, H. Namatame, and M. Taniguchi: to be published in J. Magn. Magn. Mater.
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J. Magn. Magn. Mater
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R. V. Coleman, W. H. Lowrey, and J. A. Polo, Jr.: Phys. Rev. B 23 (1981) 2491.
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34247120953
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We use a twisted boundary condition; φ(x, Lx, y, Ly, z, Lz, e iαπ φx, y, z, α, 0 corresponds to a periodic boundary condition. Averaging results for α, 0, 1/2, 1, and 3/2, we have reduced the finite-size effects. We have also included results obtained with different boundary conditions into the average, but found no marked difference in the result
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iαπ φ(x, y, z). α = 0 corresponds to a periodic boundary condition. Averaging results for α = 0, 1/2, 1, and 3/2, we have reduced the finite-size effects. We have also included results obtained with different boundary conditions into the average, but found no marked difference in the result.
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34247096960
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As we consider interaction only between d-electrons, no exchange splitting is found for s-electrons (see the dispersion at Γ point and ω ≃ -8 eV.).
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As we consider interaction only between d-electrons, no exchange splitting is found for s-electrons (see the dispersion at Γ point and ω ≃ -8 eV.).
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0003193844
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2.
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2.
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34247123168
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If we used a conserving scheme to calculate the Green's function, the chemical potential shift and the shape of the fermi surface should be determined self-consistently and this subtraction would be unnecessary. In a non-self-consistent scheme such as the one used in this study, this somewhat ambiguous subtraction is inevitable, but this does not cause an artifact in the following analysis of the quasiparticle dispersion at low energies.
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If we used a conserving scheme to calculate the Green's function, the chemical potential shift and the shape of the fermi surface should be determined self-consistently and this subtraction would be unnecessary. In a non-self-consistent scheme such as the one used in this study, this somewhat ambiguous subtraction is inevitable, but this does not cause an artifact in the following analysis of the quasiparticle dispersion at low energies.
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34247095119
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We also use a smaller lattice and find that finite size corrections are small. The periodic boundary condition is imposed
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We also use a smaller lattice and find that finite size corrections are small. The periodic boundary condition is imposed.
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34247114647
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We set ℏ, 1
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We set ℏ = 1.
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34247121378
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The minority bands would shift downward by approximately 0.04 eV without this kind of subtraction. This means that the exchange splitting could be reduced by approximately 0.4 eV from the value obtained using the mean field approximation. This ambiguity in the magnitude of the exchange splitting also results from the lack of self-consistency of the present theory as is discussed in ref. 31. However, by reducing the exchange splitting by 0.4 eV, we find that the magnetic moment is reduced only by 10%. This small change does not affect the conclusion of this study.
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The minority bands would shift downward by approximately 0.04 eV without this kind of subtraction. This means that the exchange splitting could be reduced by approximately 0.4 eV from the value obtained using the mean field approximation. This ambiguity in the magnitude of the exchange splitting also results from the lack of self-consistency of the present theory as is discussed in ref. 31. However, by reducing the exchange splitting by 0.4 eV, we find that the magnetic moment is reduced only by 10%. This small change does not affect the conclusion of this study.
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34247126943
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We should not take this (dis)agreement too seriously, because we have considered only contributions from transverse spin fluctuations. Longitudinal ones, for example, must also make a substantial contribution to the self-energy, although it will not give a peculiar contribution at low energies
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We should not take this (dis)agreement too seriously, because we have considered only contributions from transverse spin fluctuations. Longitudinal ones, for example, must also make a substantial contribution to the self-energy, although it will not give a peculiar contribution at low energies.
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33748957360
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G. Baym: Phys. Rev. 127 (1962) 1391.
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(1962)
Phys. Rev
, vol.127
, pp. 1391
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Baym, G.1
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34247106198
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In calculating the dynamical spin susceptibility using the Green's function obtained with the FLEX, one must consider the vertex corrections that properly correspond to the self-energy correction in order to satisfy the spin rotational symmetry. (Through the vertex corrections, one can take account of mode-coupling effect on the spin wave dispersion.) Otherwise, the correct spin wave dispersion, which vanishes as q → 0, cannot be obtained. However, the actual implementation is much more formidable than the calculation of the Green's function.
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In calculating the dynamical spin susceptibility using the Green's function obtained with the FLEX, one must consider the vertex corrections that properly correspond to the self-energy correction in order to satisfy the spin rotational symmetry. (Through the vertex corrections, one can take account of mode-coupling effect on the spin wave dispersion.) Otherwise, the correct spin wave dispersion, which vanishes as q → 0, cannot be obtained. However, the actual implementation is much more formidable than the calculation of the Green's function.
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