First-principles calculations of spin-polarized electron transport in a molecular wire: Molecular spin valve

Pati, Ranjit; Senapati, L.; Ajayan, P. M.; Nayak, Saroj K.

doi:10.1103/physrevb.68.100407

Cited by 102 publications

(37 citation statements)

References 18 publications

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“…10 On the other hand, the MR of Ni/BDT/Ni junctions has been calculated to reach $40%, 12 and some authors predict even higher MR exceeding 400%. 13,14 Experimentally, Yamada et al 15 have recently succeeded in measuring the MR of individual Ni/BDT/Ni junctions. They employed Ni-coated thin Au films for junction electrodes and, with increasing and decreasing magnetic field, observed a resistance loop that yields a negative MR of $ðÀ30Þ%.…”

Section: Introductionmentioning

confidence: 99%

Electron transport through Ni/1,4-benzenedithiol/Ni single-molecule junctions under magnetic field

Horiguchi¹,

Sagisaka²,

Kurokawa³

et al. 2013

Journal of Applied Physics

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We have studied electron transport through Ni/1,4-benzenedithiol (BDT)/Ni single molecule junctions at cryogenic temperatures under magnetic field up to 250 mT. Instead of examining magnetoresistance (MR) of individual junctions, we measured the conductance of many junctions under a constant magnetic field and investigated how a single-molecule peak in a conductance histogram shifts with the field strength. We found that the single-molecule resistance at 77 K, deduced from the conductance peak position, shows a hysteresis against the field strength and takes a maximum around 50 mT when the magnetic field increases from 0 T to 150 mT. The observed resistance change yields a MR of $ð80À90Þ% for Ni/BDT/Ni single molecule junctions. This MR is higher than experimental MR reported for non-conjugating molecules but consistent with high theoretical MR predicted for p-conjugated molecules such as BDT. We have also investigated the nonlinearity of the current-voltage (IÀV) characteristics of Ni/BDT/Ni junctions under 0 T and 150 mT and found that the nonlinearity changes its sign from negative at 0 T to positive at 150 mT. This result suggests that the junction transmission spectrum at 0 T should have a low-lying peak within 60:1 eV from the Fermi level, but the peak moves out of the bias window when the magnetic field increases to 150 mT. The observed field-induced change in the IÀV nonlinearity is qualitatively consistent with theoretical IÀV curves of Ni/BDT/Ni calculated for magnetized and non-magnetized Ni electrodes. V

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Section: Introductionmentioning

confidence: 99%

Electron transport through Ni/1,4-benzenedithiol/Ni single-molecule junctions under magnetic field

Horiguchi¹,

Sagisaka²,

Kurokawa³

et al. 2013

Journal of Applied Physics

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“…For instance, numerical investigation of current-voltage characteristics of molecular devices show negative differential resistance effect. [14][15][16] In addition, other dc transport properties such as shot noise, 17,18 thermoelectric properties, 19 spin-dependent electron transport, [20][21][22] and ac transport as well as transient transport [23][24][25][26][27] of nanodevices have also been studied. Quantitative agreement between theoretical prediction and experimental results has been reached.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculation of current density in molecular devices

Zhang

Wang

2011

Phys. Rev. B

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Based on the single-particle nonequilibrium Green's function (NEGF) technique coupled with the densityfunctional theory (DFT), we investigate the current density distribution of a molecular device Al-C 60-Al from first principles. Due to the presence of nonlocal pseudopotential, the conventional definition of current density is not suitable to describe the correct current density profile inside the molecular device. By using the new definition of current density, which includes the contribution due to the nonlocal potential, our numerical results show that the new definition of current density J(r) conserves the current. In addition, the current obtained from the current density calculated inside the molecular device equals to that calculated from the Landauer-Büttiker formula. Finally, for the molecular device Al-C 60-Al, loop currents were found, which confirms the result obtained from the tight-binding approach.

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“…We compared our calculated results with the same molecule connected to other magnetic leads. Quantitatively, previous calculations on Ni/BDT/Ni junctions yielded widely different MR values ranging from 27% to 5282%, 11,22,23 and on Mn/BDT/Mn junctions, they yielded MR values of 340%. 22 Experimentally, the individual Ni/BDT/Ni junctions have been fabricated with MR values from 30% to 150%.…”

mentioning

confidence: 84%

“…Quantitatively, previous calculations on Ni/BDT/Ni junctions yielded widely different MR values ranging from 27% to 5282%, 11,22,23 and on Mn/BDT/Mn junctions, they yielded MR values of 340%. 22 Experimentally, the individual Ni/BDT/Ni junctions have been fabricated with MR values from 30% to 150%. 24,25 In this entire molecular junction, the improvement of the MR ratio is significant.…”

mentioning

confidence: 84%

Spin transport through a junction entirely consisting of molecules from first principles

Wang

Zhou

Liu

et al. 2017

Applied Physics Letters

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Using first-principles calculations based on density functional theory combined with the nonequilibrium Green's function formalism, we studied the spin transport through a single molecular junction which consists of a single 1,4-benzenedithiolate (BDT) molecule and two ferromagnetic electrodes [(Ge5)Fe]∞. A large magnetoresistance ratio (MR) of 21100% was found in the [(Ge5)Fe]∞-BDT-[(Ge5)Fe]∞ molecular junction at small bias voltage, and the MR value decreased with the increase in the applied bias voltage. For the parallel magnetization configuration, the molecular junction showed outstanding spin injection effects. Negative differential resistance was observed for the antiparallel magnetization configuration. Spin dependent transmission spectra at different bias voltages were used to explain the calculated results.

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First-principles calculations of spin-polarized electron transport in a molecular wire: Molecular spin valve

Cited by 102 publications

References 18 publications

Electron transport through Ni/1,4-benzenedithiol/Ni single-molecule junctions under magnetic field

Electron transport through Ni/1,4-benzenedithiol/Ni single-molecule junctions under magnetic field

First-principles calculation of current density in molecular devices

Spin transport through a junction entirely consisting of molecules from first principles

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