<p>We compute spin-dependent thermoelectric properties of Fe(110)/Co(<InlineEquation ID="IEq3"> <EquationSource Format="TEX">\(11\bar{2}0\)</EquationSource> </InlineEquation>) thin films using spin-polarized density functional theory combined with semiclassical Boltzmann transport. The spin-resolved Seebeck coefficients <InlineEquation ID="IEq4"> <EquationSource Format="TEX">\(S^{\uparrow }(T)\)</EquationSource> </InlineEquation> and <InlineEquation ID="IEq5"> <EquationSource Format="TEX">\(S^{\downarrow }(T)\)</EquationSource> </InlineEquation> remain negative and metallic, with magnitudes of a few tens of <InlineEquation ID="IEq6"> <EquationSource Format="TEX">\(\mu \mathrm {V\,K^{-1}}\)</EquationSource> </InlineEquation> between 0 and 500&#xa0;K and only weak sensitivity to small rigid-band dopings. Because the transport formalism yields <InlineEquation ID="IEq7"> <EquationSource Format="TEX">\(\sigma /\tau\)</EquationSource> </InlineEquation>, we estimate the relaxation time using two complementary models, namely an acoustic-phonon-limited deformation-potential approach and an empirical metallic lifetime inferred from the Seebeck coefficient. The former gives sub-picosecond to picosecond lifetimes, while the latter yields shorter lifetimes of a few tens to a few hundred femtoseconds. The resulting conductivities fall in a realistic thin-film range and show clear in-plane anisotropy with <InlineEquation ID="IEq8"> <EquationSource Format="TEX">\(\sigma _{yy}&gt;\sigma _{xx}\)</EquationSource> </InlineEquation>, reflecting anisotropic band velocities and effective masses. Within a two-current description, the spin Seebeck coefficient <InlineEquation ID="IEq9"> <EquationSource Format="TEX">\(S_{\textrm{spin}}(T)\)</EquationSource> </InlineEquation> reaches a few <InlineEquation ID="IEq10"> <EquationSource Format="TEX">\(\mu \mathrm {V\,K^{-1}}\)</EquationSource> </InlineEquation> with deformation-potential lifetimes but is reduced to a directional average of about <InlineEquation ID="IEq11"> <EquationSource Format="TEX">\(-0.146~\mu \mathrm {V\,K^{-1}}\)</EquationSource> </InlineEquation> at 300&#xa0;K when empirical lifetimes are used. These values provide a baseline estimate of the effective electronic contribution within the two-current framework for all-ferromagnet Fe/Co stacks.</p>

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First-principles investigation of spin-dependent thermoelectric transport and spin Seebeck in Fe(110)/Co(\(11\bar{2}0\)) heterostructures

  • Pirapat Waritkraikul,
  • Annop Ektarawong,
  • Wutthikrai Busayaporn,
  • Poramed Wongjom,
  • Wanchai Pijitrojana

摘要

We compute spin-dependent thermoelectric properties of Fe(110)/Co( \(11\bar{2}0\) ) thin films using spin-polarized density functional theory combined with semiclassical Boltzmann transport. The spin-resolved Seebeck coefficients \(S^{\uparrow }(T)\) and \(S^{\downarrow }(T)\) remain negative and metallic, with magnitudes of a few tens of \(\mu \mathrm {V\,K^{-1}}\) between 0 and 500 K and only weak sensitivity to small rigid-band dopings. Because the transport formalism yields \(\sigma /\tau\) , we estimate the relaxation time using two complementary models, namely an acoustic-phonon-limited deformation-potential approach and an empirical metallic lifetime inferred from the Seebeck coefficient. The former gives sub-picosecond to picosecond lifetimes, while the latter yields shorter lifetimes of a few tens to a few hundred femtoseconds. The resulting conductivities fall in a realistic thin-film range and show clear in-plane anisotropy with \(\sigma _{yy}>\sigma _{xx}\) , reflecting anisotropic band velocities and effective masses. Within a two-current description, the spin Seebeck coefficient \(S_{\textrm{spin}}(T)\) reaches a few \(\mu \mathrm {V\,K^{-1}}\) with deformation-potential lifetimes but is reduced to a directional average of about \(-0.146~\mu \mathrm {V\,K^{-1}}\) at 300 K when empirical lifetimes are used. These values provide a baseline estimate of the effective electronic contribution within the two-current framework for all-ferromagnet Fe/Co stacks.