The observation of chiral-induced spin selectivity (CISS) in biological molecules still awaits a full theoretical explanation. In a recent Rapid Communication, Varela et al. [Phys. Rev. B 101, 241410(R) (2020)] presented a model for electron transport in biological molecules by tunneling in the presence of spin-orbit interactions. They then claimed that their model produces a strong spin asymmetry due to the intrinsic atomic spin-orbit strength. As their Hamiltonian is time-reversal symmetric, this result contradicts a theorem by Bardarson [J. Phys. A: Math. Theor. 41, 405203 (2008)], which states that such a Hamiltonian cannot generate a spin asymmetry for tunneling between two terminals (in which there are only a spin-up and a spin-down channels). Here we solve the model proposed by Varela et al. and show that it does not yield any spin asymmetry, and therefore cannot explain the observed CISS effect.
The strength of the spin-orbit interaction relevant to transport in a low dimensional structure depends critically on the relative geometrical arrangement of current carrying orbitals. Recent tight-binding orbital models for spin transport in DNA-like molecules, have surmised that the band spin-orbit coupling arises from the particular angular relations between orbitals of neighboring bases on the helical chain. Such arrangement could be probed by inducing deformations in the molecule in a conductive probe AFM type setup, as it was recently reported by Kiran, Cohen and Naaman\cite{Kiran}. Here…
Carrying out first-principles calculations, we study N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing. While we obtain for the face-on nucleobase junction configurations a conventional conductance ordering where the largest signal results from guanine according to its high highest occupied molecular orbital (HOMO) level, we extract for the edge-on counterparts a distinct conductance ordering where the low-HOMO thymine provides the largest signal. The edge-on mode is shown to operate based on a novel molecular sensing mechanism that reflects the chemical connectivity be…
The helical distribution of the electronic density in chiral molecules, such as DNA and bacteriorhodopsin, has been suggested to induce a spin-orbit coupling interaction that may lead to the so-called chirality-induced spin selectivity (CISS) effect. Key ingredients for the theoretical modelling are, in this context, the helically shaped potential of the molecule and, concomitantly, a Rashba-like spin-orbit coupling due to the appearance of a magnetic field in the electron reference frame. Symmetries of these models clearly play a crucial role in explaining the observed effect, but a thorough …
Electron transfer (ET) in biological molecules such as peptides and proteins consists of electrons moving between well defined localized states (donors to acceptors) through a tunneling process. Here we present an analytical model for ET by tunneling in DNA, in the presence of Spin-Orbit (SO) interaction, to produce a strong spin asymmetry with the intrinsic atomic SO strength in meV range. We obtain a Hamiltonian consistent with charge transport through $π$ orbitals on the DNA bases and derive the behavior of ET as a function of the injection state momentum, the spin-orbit coupling and barrie…
The experiment that the high spin selectivity and the length-dependent spin polarization are observed in double-stranded DNA [Science ${\bf 331}$, 894 (2011)], is elucidated by considering the combination of the spin-orbit coupling, the environment-induced dephasing, and the helical symmetry. We show that the spin polarization in double-stranded DNA is significant even in the case of weak spin-orbit coupling, while no spin polarization appears in single-stranded DNA. Furthermore, the underlying physical mechanism and the parameters-dependence of the spin polarization are studied.
The comment by O. Entin-Wohlman, A. Aharony, and Y. Utsumi, on our paper S. Varela, I. Zambrano, B. Berche, V. Mujica, and E. Medina, Phys. Rev. B 101, 241410(R) (2020) makes a few points related to the validity of our model, especially in the light of the interpretation of Bardarson's theorem: "in the presence of time reversal symmetry and for half-integral spin the transmission eigenvalues of the two terminal scattering matrix come in (Kramers) degenerate pairs". The authors of the comment first propose an ansatz for the wave function in the spin active region and go on to show that the resu…
The spin activity in macromolecules such as DNA and oligopeptides, in the context of the Chiral Induced Spin Selectivity (CISS) has been proposed to be due to the atomic Spin-Orbit Coupling (SOC) and the associated chiral symmetry of the structures. This coupling, associated with carbon, nitrogen and oxygen atoms in biological molecules, albeit small (meV), can be enhanced by the geometry, and strong local polarization effects such as hydrogen bonding (HB). A novel way to manipulate the spin degree of freedom is by modifying the spectrum using a coupling to the appropriate electromagnetic radi…
We present an analytical model for the role of hydrogen bonding on the spin-orbit coupling of model DNA molecule. Here we analyze in detail the electric fields due to the polarization of the Hydrogen bond on the DNA base pairs and derive, within tight binding analytical band folding approach, an intrinsic Rashba coupling which should dictate the order of the spin active effects in the Chiral-Induced Spin Selectivity (CISS) effect. The coupling found is ten times larger than the intrinsic coupling estimated previously and points to the predominant role of hydrogen bonding in addition to chirali…
Time-reversal symmetric charge and spin transport through a molecule comprising two-orbital channels and connected to two leads is analyzed. It is demonstrated that spin-resolved currents are generated when spin-flip processes are accompanied by a flip of the orbital channels. This surprising finding does not contradict Bardarson's theorem [J. H. Bardarson, J. Phys. A: Math. Theor. 41, 405203 (2008)] for two-terminal junctions: the transmission does possess two pairs of doubly-degenerate eigenvalues as required by the theorem. The spin-filtering effect is explicitly demonstrated for a two-term…
The spin-selective transport through helical molecules has been a hot topic in condensed matter physics, because it develops a new research direction in spintronics, \emph{i.e.}, chiro-spintronics. Double-stranded DNA (dsDNA) molecules have been considered as promising candidates to study this topic, since the chiral-induced spin selectivity (CISS) effect in dsDNA was observed in experiment. Considering that the dsDNA molecules are usually flexible in mechanical properties, vibration may be one of important factors to influence the CISS effect. Here, we investigate the influences of electron-v…
Spin filtering is an essential operation in spintronics that allows creation and detection of spin polarized carriers. Transition metal ferromagnets are used as spin filters in most cases, though their spin filtering efficiency is only around ~50%, thereby limiting the efficiency of spintronic devices. Recently, chiral systems such as DNA have been shown to exhibit efficient spin filtering, a phenomenon often dubbed as "chirality induced spin selectivity" (CISS). In this work, we consider single wall carbon nanotubes helically wrapped with single stranded poly-T DNA. By magnetoresistance measu…
Topological aspects of the geometry of DNA and similar chiral molecules have received a lot of attention, while the topology of their electronic structure is less explored. Previous experiments have revealed that DNA can efficiently filter spin-polarized electrons between metal contacts, a process called chiral-induced spin-selectivity (CISS). However, the underlying correlation between chiral structure and electronic spin remains elusive. In this work, we reveal an orbital texture in the band structure, a topological characteristic induced by the chirality. We find that this orbital texture e…
High spin polarization materials or spin filters are key components in spintronics, a niche subfield of electronics where carrier spins play a functional role. Carrier transmission through these materials is "spin selective" i.e. these materials are able to discriminate between "up" and "down" spins. Common spin filters include transition metal ferromagnets and their alloys, with typical spin selectivity (or, polarization) ~50% or less. Here we consider carrier transport in an archetypical one-dimensional molecular hybrid in which a single wall carbon nanotube (SWCNT) is wrapped around by sing…
We analyse the appearance of a mechanical torque that acts on a chiral molecule: a single-stranded DNA, in which the spin-orbit interaction is expected to induce a spin-selectivity effect. The mechanical torque is shown to appear as a result of the non-conservation of the spin current in the presence of the spin-orbit interaction. Adopting a simple microscopic model Hamiltonian for a chiral molecule connected to source and drain leads, and accounting for the mechanical torque acting on the chiral molecule as the back action on the electrons traversing the molecule, we derive the spin continuit…
By exploiting the exquisite selectivity of DNA hybridization, DNA-Coated Colloids (DNACCs) can be made to self-assemble in a wide variety of structures. The beauty of this system stems largely from its exceptional versatility and from the fact that a proper choice of the grafted DNA sequences yields fine control over the colloidal interactions. Theory and simulations have an important role to play in the optimal design of self- assembling DNACCs. At present, the powerful model-based design tools are not widely used, because the theoretical literature is fragmented and the connection between di…
The chirality-induced spin selectivity (CISS), demonstrated in diverse chiral molecules by numerous experimental and theoretical groups, has been attracting extensive and ongoing interest in recent years. As the secondary structure of DNA, the charge transfer along DNA hairpins has been widely studied for more than two decades, finding that DNA hairpins exhibit spin-related effects as reported in recent experiments. Here, we propose a setup to demonstrate directly the CISS effect in DNA hairpins contacted by two nonmagnetic leads at both ends of the stem. Our results indicate that DNA hairpins…
Recent observations of considerable spin polarization in photoemission from metal surfaces through monolayers of chiral molecules were followed by several efforts to rationalize the results as the effect of spin-orbit interaction that accompanies electronic motion on helical, or more generally strongly curved, potential surfaces. In this paper we (a) argue, using simple models, that motion in curved force-fields with the typical energies used and the characteristic geometry of DNA cannot account for such observations; (b) introduce the concept of induced spin filtering, whereupon selectivity i…
We theoretically analyze spin filtering in two-terminal systems, induced by the spin-orbit interaction (SOI), as a possible origin of the ``chirality-induced spin selectivity'' (CISS) effect observed experimentally in chiral molecules, such as DNA. Due to Bardarson's theorem, spin filtering cannot be realized in a molecule containing one orbital-channel. However, when two orbitals are involved, SOI can induce spin filtering in a molecule coupled to two terminals without braking time-reversal symmetry. In particular, we provide an example of a $4 \times 4$ reflection matrix for a spinful electr…
