Electronic and transport properties of disordered transition‐metal alloys

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

doi:10.1002/pssb.201147097

Cited by 17 publications

(13 citation statements)

References 134 publications

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“…While the KKR-CPA calculations of the DOS and BSF provide a basis for understanding the large variations in RR found in the alloys studied here, a detailed understanding will require a full calculation of the residual resistivity within the KKR-CPA245152 to delineate the extent to which the residual resistivity can be accounted for by potential scattering induced by atomic and magnetic disorder alone. Because the KKR-CPA is an effective medium theory that, on average, restores the underlying (in this case FCC) lattice periodicity, any effects of displacement fluctuations are neglected.…”

Section: Discussionmentioning

confidence: 99%

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity

Jin

Sales

Stocks

et al. 2016

Sci Rep

199

145

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Equiatomic alloys (e.g. high entropy alloys) have recently attracted considerable interest due to their exceptional properties, which might be closely related to their extreme disorder induced by the chemical complexity. In order to understand the effects of chemical complexity on their fundamental physical properties, a family of (eight) Ni-based, face-center-cubic (FCC), equiatomic alloys, extending from elemental Ni to quinary high entropy alloys, has been synthesized, and their electrical, thermal, and magnetic properties are systematically investigated in the range of 4–300 K by combining experiments with ab initio Korring-Kohn-Rostoker coherent-potential-approximation (KKR-CPA) calculations. The scattering of electrons is significantly increased due to the chemical (especially magnetic) disorder. It has weak correlation with the number of elements but strongly depends on the type of elements. Thermal conductivities of the alloys are largely lower than pure metals, primarily because the high electrical resistivity suppresses the electronic thermal conductivity. The temperature dependence of the electrical and thermal transport properties is further discussed, and the magnetization of five alloys containing three or more elements is measured in magnetic fields up to 4 T.

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Section: Discussionmentioning

confidence: 99%

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity

Jin

Sales

Stocks

et al. 2016

Sci Rep

199

145

View full text Add to dashboard Cite

show abstract

“…Its average over the local moment configurations appropriately weighted for a given temperature enables us to readily calculate temperature-dependent electronic effects. Work is in progress to incorporate these effects into a full Kubo-Greenwood-Stȓeda formalism for T -dependent magnetotransport properties [52]. In the meantime we show here the T -dependent density of states as the first step to quantifying the magnetoresistive changes at T t as well as the electronic component of the MCE.…”

Section: Calculational Details: the Weiss Fields And T -Dependent mentioning

confidence: 99%

Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh

et al. 2014

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We describe an ab initio disordered local moment theory for materials with quenched static compositional disorder traversing first-order magnetic phase transitions. It accounts quantitatively for metamagnetic changes and the magnetocaloric effect. For perfect stoichiometric B2-ordered FeRh, we calculate the transition temperature of the ferromagnetic-antiferromagnetic transition to be T t = 495 K and a maximum isothermal entropy change in 2 T of | S| = 21.1 J K −1 kg −1 . A large (40%) component of | S| is electronic. The transition results from a fine balance of competing electronic effects which is disturbed by small compositional changes; e.g., swapping just 2% Fe of "defects" onto the Rh sublattice makes T t drop by 290 K. This hypersensitivity explains the narrow compositional range of the transition and impurity doping effects.

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“…For the corresponding calculation of the reduced magnetic moment the potential obtained from the SCF calculation for the perfect ferromagnetic state (T = 0 K) has been used. The calculation for the electrical conductivity as well as for the Gilbert damping parameter has been performed as described elsewhere [42,64].…”

Section: Computational Detailsmentioning

confidence: 99%

Calculating linear-response functions for finite temperatures on the basis of the alloy analogy model

et al. 2015

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A scheme is presented that is based on the alloy analogy model and allows one to account for thermal lattice vibrations as well as spin fluctuations when calculating response quantities in solids. Various models to deal with spin fluctuations are discussed concerning their impact on the resulting temperature-dependent magnetic moment, longitudinal conductivity, and Gilbert damping parameter. It is demonstrated that, by using the Monte Carlo (MC) spin configuration as input, the alloy analogy model is capable of reproducing the results of MC simulations on the average magnetic moment within all spin fluctuation models under discussion. On the other hand, the response quantities are much more sensitive to the spin fluctuation model. Separate calculations accounting for the thermal effect due to either lattice vibrations or spin fluctuations show that they give comparable contributions to the electrical conductivity and Gilbert damping. However, comparison to results accounting for both thermal effects demonstrates violation of Matthiessen's rule, showing the nonadditive effect of lattice vibrations and spin fluctuations. The results obtained for bcc Fe and fcc Ni are compared with the experimental data, showing rather good agreement for the temperature-dependent electrical conductivity and the Gilbert damping parameter.

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Electronic and transport properties of disordered transition‐metal alloys

Cited by 17 publications

References 134 publications

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity

Tailoring the physical properties of Ni-based single-phase equiatomic alloys by modifying the chemical complexity

Fluctuating local moments, itinerant electrons, and the magnetocaloric effect: Compositional hypersensitivity of FeRh

Calculating linear-response functions for finite temperatures on the basis of the alloy analogy model

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