Transmission through correlated<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mtext>Cu</mml:mtext><mml:mi>n</mml:mi></mml:msub><mml:mtext>Co</mml:mtext><mml:msub><mml:mtext>Cu</mml:mtext><mml:mi>n</mml:mi></mml:msub></mml:mrow></mml:math>heterostructures

Chioncel, Liviu; Morari, Cristian; Östlin, Andreas; Appelt, Wilhelm H.; Droghetti, Andrea; Radonjić, Miloš M.; Rungger, Ivan; Vitos, Levente; Eckern, Ulrich; Postnikov, A. V.

doi:10.1103/physrevb.92.054431

Cited by 20 publications

(25 citation statements)

References 75 publications

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“…We implicitly consider the DFT Kohn–Sham eigenenergies obtained within the generalized gradient approximation to be a good approximation of the real quasi-particle energies. This is true in particular for states around the Fermi level of a metal64 and for occupied molecular states65, if the inherent DFT self-interaction error is corrected for (ref. 37).…”

Section: Methodsmentioning

confidence: 99%

Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

et al. 2016

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Spin filtering at organic-metal interfaces is often determined by the details of the interaction between the organic molecules and the inorganic magnets used as electrodes. Here we demonstrate a spin-filtering mechanism based on the dynamical spin relaxation of the long-living interface states formed by the magnet and weakly physisorbed molecules. We investigate the case of Alq3 on Co and, by combining two-photon photoemission experiments with electronic structure theory, show that the observed long-time spin-dependent electron dynamics is driven by molecules in the second organic layer. The interface states formed by physisorbed molecules are not spin-split, but acquire a spin-dependent lifetime, that is the result of dynamical spin-relaxation driven by the interaction with the Co substrate. Such spin-filtering mechanism has an important role in the injection of spin-polarized carriers across the interface and their successive hopping diffusion into successive molecular layers of molecular spintronics devices.

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Section: Methodsmentioning

confidence: 99%

Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

et al. 2016

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“…We employ the "two-step" approach presented in our previous paper [27], in which the Landauer transmission probability is calculated within the SMEAGOL nonequilibrium Green's function (NEGF) based electron transport code [28][29][30]. The package SMEAGOL imports the DFT Hamiltonian from the SIESTA code [31], which uses pseudopotentials and expands the wave functions of valence electrons in the basis of numerical atomic orbitals (NAOs).…”

Section: Methodsmentioning

confidence: 99%

“…The package SMEAGOL imports the DFT Hamiltonian from the SIESTA code [31], which uses pseudopotentials and expands the wave functions of valence electrons in the basis of numerical atomic orbitals (NAOs). In the original paper [27], the manybody corrections to the Green's function were evaluated using DMFT [24,26,32] in an exact muffin-tin orbitals (EMTO) based package [33][34][35], which uses a screened KKR approach [36]. These corrections were then passed to SMEAGOL for the calculation of the transmission matrix.…”

Section: Methodsmentioning

confidence: 99%

“…For the case of half-metallic ferromagnets it was demonstrated [2] by model as well as realistic electronic structure calculations that many-body effects are crucial for half-metals: They produce states with tails that cross the Fermi level so that the gap is closed and half-metallicity is lost [14][15][16][17]27,55]. The origin of these many-body NQP states is connected with "spin-polaron" processes: The spin-down low-energy electron excitations, which are forbidden for the HMF in the one-particle picture, turn out to be allowed as superpositions of spin-up electron excitations and virtual magnons [2,56].…”

Section: B Ballistic Transport For Correlated Electronsmentioning

confidence: 99%

“…The analytically continued self-energy (obtained in the DMFT), within the FPLMTO basis set, is transferred into the multiple-zeta basis of SIESTA according to the basis transformation presented in Ref. [27]. With the corresponding self-energy we compute the interacting Green's function and use the latter in the expression for the transmission:…”

Section: B Ballistic Transport For Correlated Electronsmentioning

confidence: 99%

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Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures

et al. 2017

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We examine the ballistic conduction through Au-NiMnSb-Au heterostructures consisting of up to four units of the half-metallic NiMnSb in the scattering region, using density functional theory (DFT) methods. For a single NiMnSb unit the transmission function displays a spin polarization of around 50% in a window of 1 eV centered around the Fermi level. By increasing the number of layers, an almost complete spin polarization of the transmission is obtained in this energy range. Supplementing the DFT calculations with local electronic interactions, of Hubbard-type on the Mn sites, leads to a hybridization between the interface and many-body states. The significant reduction of the spin polarization seen in the density of states is not apparent in the spin polarization of the conduction electron transmission, which suggests that the hybridized interface and many-body induced states are localized.

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Enhancing Electron Correlation at a 3d Ferromagnetic Surface

et al. 2022

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Spin‐resolved momentum microscopy and theoretical calculations are combined beyond the one‐electron approximation to unveil the spin‐dependent electronic structure of the interface formed between iron (Fe) and an ordered oxygen (O) atomic layer, and an adsorbate‐induced enhancement of electronic correlations is found. It is demonstrated that this enhancement is responsible for a drastic narrowing of the Fe d‐bands close to the Fermi energy (EF) and a reduction of the exchange splitting, which is not accounted for in the Stoner picture of ferromagnetism. In addition, correlation leads to a significant spin‐dependent broadening of the electronic bands at higher binding energies and their merging with satellite features, which are manifestations of a pure many‐electron behavior. Overall, adatom adsorption can be used to vary the material parameters of transition metal surfaces to access different intermediate electronic correlated regimes, which will otherwise not be accessible. The results show that the concepts developed to understand the physics and chemistry of adsorbate–metal interfaces, relevant for a variety of research areas, from spintronics to catalysis, need to be reconsidered with many‐particle effects being of utmost importance. These may affect chemisorption energy, spin transport, magnetic order, and even play a key role in the emergence of ferromagnetism at interfaces between non‐magnetic systems.

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Transmission through correlatedCunCoCunheterostructures

Cited by 20 publications

References 75 publications

Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

Dynamic spin filtering at the Co/Alq3 interface mediated by weakly coupled second layer molecules

Spin-polarized ballistic conduction through correlated Au-NiMnSb-Au heterostructures

Enhancing Electron Correlation at a 3d Ferromagnetic Surface

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