Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

Tulip, P. R.; Staunton, J. B.; Lowitzer, S.; Ködderitzsch, D.; Ebert, H.

doi:10.1103/physrevb.77.165116

Cited by 39 publications

(55 citation statements)

References 61 publications

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“…It should be mentioned that in the case of chemically disordered systems more accurate descriptions can be given by taking into account for example vertex corrections [4]. From Figure 2 of [32] it can be seen that by taking into account vertex corrections the resistivity of nonmagnetic Cu c Zn 1Àc is reduced by about a factor of 2. The resistivity is even further reduced by taking into account short-range ordering by means of a non-local CPA [33] instead of the single-site CPA used in the present paper.…”

Section: Results For Bulk Fe and Comentioning

confidence: 99%

Ab-initiotheory of temperature-dependent magneto-resistivities

Buruzs¹,

Szunyogh

Weinberger

2008

Philosophical Magazine

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We present the first ab-initio type descriptions of the temperature dependence of the magnetic part of the electrical conductivity. We implemented the Disordered Local Moment (DLM) scheme into Kubo's linear-response formalism using the screened Korringa-Kohn-Rostoker (KKR) approach. In order to test the proposed scheme, we calculated the magnetic resistivity of bulk Fe and Co. The results seem to give a qualitatively correct temperature dependence of the magnetic part of the electrical resistivity in the ferromagnetic region.

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Section: Results For Bulk Fe and Comentioning

confidence: 99%

Ab-initiotheory of temperature-dependent magneto-resistivities

Buruzs¹,

Szunyogh

Weinberger

2008

Philosophical Magazine

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“…27 Recently the KKR NL-CPA was combined with the Kubo-Greenwood equation. 15 On the basis of this scheme it is possible to investigate ordering effects on the residual resistivity in a systematic way.…”

Section: Igmentioning

confidence: 99%

“…14 In order to examine the effects of short-ranged order within the disorder, we use our recently developed method which involves the nonlocal ͑NL͒-CPA. 15 We complement our ab initio resistivity calculations with Bloch spectral-function ͑BSF͒ calculations which show the electronic structure in the vicinity of E F and enable a connection to be made to the semiclassical Boltzmann description of electronic transport properties. 16 We find that our calculations fully support our initial expectations outlined above which are linked to the alloy location on the Slater-Pauling plot in addition to describing the experimental data well.…”

Section: Introductionmentioning

confidence: 99%

Electronic transport in ferromagnetic alloys and the Slater-Pauling curve

Lowitzer¹,

Koedderitzsch²,

Ebert³

et al. 2009

Phys. Rev. B

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Experimental measurements of the residual resistivity ͑x͒ of the binary-alloy system Fe 1−x Cr x have shown anomalous concentration dependence which deviates significantly from Nordheim's rule. In the low ͑x Ͻ 10%͒ Cr concentration regime the resistivity has been found to increase linearly with x until Ϸ10% Cr where the resistivity reaches a plateau persisting to Ϸ20% Cr. In this paper we present ab initio calculations of ͑x͒ which explain this anomalous behavior and which are based on the Korringa-Kohn-Rostoker method in conjunction with the Kubo-Greenwood formalism. Furthermore we are able to show that the effects of short-range ordering or clustering have little effect via our use of the nonlocal coherent-potential approximation. For the interpretation of the results we study the alloy electronic structure by calculating the Bloch spectral function particularly in the vicinity of the Fermi energy. From the analysis of our results we infer that a similar behavior of the resistivity should also be obtained for iron-rich Fe 1−x V x alloys-an inference confirmed by further explicit resistivity calculations. Both of these alloy systems belong to the same branch of the famous SlaterPauling plot, and we postulate that other alloy systems from this branch should show a similar behavior. Our calculations show that the appearance of the plateau in the resistivity can be attributed to the dominant contribution of minority-spin electrons to the conductivity which is nearly unaffected by the increase in Cr/V concentration x, and we remark that this minority-spin electron feature is also responsible for the simple linear variation in the average moment in the Slater-Pauling plot for these materials.

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“…Effects of SRO on the electrical resistivity of alloys have been studied theoretically and experimentally before [24,26,39]. For example, resistivity increases by 20-30% with the formation of SRO in NiCu alloys [42], which is not as markedly in NiCoCr compared with binary NiCo.…”

mentioning

confidence: 99%

“…However, local structure characterization is intractable by traditional crystallographic or diffraction methods. Short-range order is not rare in conventional alloys and it has obvious effect on the physical properties and materials performance [22][23][24]. Due to the chemical complexity, SRO is expected in HEAs and was predicted by density-functional theory recently [25,26].…”

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confidence: 99%