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Register a new userFirst-principles calculation of the Gilbert damping parameter via the linear response formalism with application to magnetic transition-metals and alloys
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A method for the calculations of the Gilbert damping parameter $alpha$ is presented, which based on the linear response formalism, has been implemented within the fully relativistic Korringa-Kohn-Rostoker band structure method in combination with the coherent potential approximation alloy theory. To account for thermal displacements of atoms as a scattering mechanism, an alloy-analogy model is introduced. This allows the determination of $alpha$ for various types of materials, such as elemental magnetic systems and ordered magnetic compounds at finite temperature, as well as for disordered magnetic alloys at $T = 0$ K and above. The effects of spin-orbit coupling, chemical and temperature induced structural disorder are analyzed. Calculations have been performed for the 3$d$ transition-metals bcc Fe, hcp Co, and fcc Ni, their binary alloys bcc Fe$_{1-x}$Co$_{x}$, fcc Ni$_{1-x}$Fe$_x$, fcc Ni$_{1-x}$Co$_x$ and bcc Fe$_{1-x}$V$_{x}$, and for 5d impurities in transition-metal alloys. All results are in satisfying agreement with experiment.
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A Kubo-Greenwood-like equation for the Gilbert damping parameter $alpha$ is presented that is based on the linear response formalism. Its implementation using the fully relativistic Korringa-Kohn-Rostoker (KKR) band structure method in combination with Coherent Potential Approximation (CPA) alloy theory allows it to be applied to a wide range of situations. This is demonstrated with results obtained for the bcc alloy system Fe$_x$Co$_{1-x}$ as well as for a series of alloys of permalloy with 5d transition metals. To account for the thermal displacements of atoms as a scattering mechanism, an alloy-analogy model is introduced. The corresponding calculations for Ni correctly describe the rapid change of $alpha$ when small amounts of substitutional Cu are introduced.
Heusler alloys have been intensively studied due to the wide variety of properties that they exhibit. One of these properties is of particular interest for technological applications, i.e. the fact that some Heusler alloys are half-metallic. In the following, a systematic study of the magnetic properties of three different Heusler families $textrm{Co}_2textrm{Mn}textrm{Z}$, $text{Co}_2text{Fe}text{Z}$ and $textrm{Mn}_2textrm{V}textrm{Z}$ with $text{Z}=left(text{Al, Si, Ga, Ge}right)$ is performed. A key aspect is the determination of the Gilbert damping from first principles calculations, with special focus on the role played by different approximations, the effect that substitutional disorder and temperature effects. Heisenberg exchange interactions and critical temperature for the alloys are also calculated as well as magnon dispersion relations for representative systems, the ferromagnetic $textrm{Co}_2textrm{Fe}textrm{Si}$ and the ferrimagnetic $textrm{Mn}_2textrm{V}textrm{Al}$. Correlations effects beyond standard density-functional theory are treated using both the local spin density approximation including the Hubbard $U$ and the local spin density approximation plus dynamical mean field theory approximation, which allows to determine if dynamical self-energy corrections can remedy some of the inconsistencies which were previously reported for these alloys.
Using a formulation of first-principles scattering theory that includes disorder and spin-orbit coupling on an equal footing, we calculate the resistivity $rho$, spin flip diffusion length $l_{sf}$ and the Gilbert damping parameter $alpha$ for Ni$_{1-x}$Fe$_x$ substitutional alloys as a function of $x$. For the technologically important Ni$_{80}$Fe$_{20}$ alloy, permalloy, we calculate values of $rho = 3.5 pm 0.15$ $mu$Ohm-cm, $l_{sf}=5.5 pm 0.3$ nm, and $alpha= 0.0046 pm 0.0001$ compared to experimental low-temperature values in the range $4.2-4.8$ $mu$Ohm-cm for $rho$, $5.0-6.0$ nm for $l_{sf}$, and $0.004-0.013$ for $alpha$ indicating that the theoretical formalism captures the most important contributions to these parameters.
We demonstrate the accurate calculation of entropies and free energies for a variety of liquid metals using an extension of the two phase thermodynamic (2PT) model based on a decomposition of the velocity autocorrelation function into gas-like (hard sphere) and solid-like (harmonic) subsystems. The hard sphere model for the gas-like component is shown to give systematically high entropies for liquid metals as a direct result of the unphysical Lorentzian high-frequency tail. Using a memory function framework we derive a generally applicable velocity autocorrelation and frequency spectrum for the diffusive component which recovers the low frequency (long time) behavior of the hard sphere model while providing for realistic short time coherence and high frequency tails to the spectrum. This approach provides a significant increase in the accuracy of the calculated entropies for liquid metals and is compared to ambient pressure data for liquid sodium, aluminum, gallium, tin, and iron. The use of this method for the determination of melt boundaries is demonstrated with a calculation of the high pressure bcc melt boundary for sodium. With the significantly improved accuracy available with the memory function treatment for softer interatomic potentials, the 2PT model for entropy calculations should find broader application in high energy density science, warm dense matter, planetary science, geophysics, and material science.
The damping of magnetization, represented by the rate at which it relaxes to equilibrium, is successfully modeled as a phenomenological extension in the Landau-Lifschitz-Gilbert equation. This is the damping torque term known as Gilbert damping and its direction is given by the vector product of the magnetization and its time derivative. Here we derive the Gilbert term from first principles by a non-relativistic expansion of the Dirac equation. We find that the Gilbert term arises when one calculates the time evolution of the spin observable in the presence of the full spin-orbital coupling terms, while recognizing the relationship between the curl of the electric field and the time varying magnetic induction.
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