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Controlling charge‐spin current conversion by electric fields is crucial in spintronic devices, which can now be realized in diatom ferroelectric semiconductor GeTe. It is well demonstrated that ferroelectricity can change the spin texture in this compound. Herein, it is shown that the spin Hall conductivity (SHC) can be further tuned by ferroelectricity based on the density functional theory calculations. The spin texture variation driven by the electric fields is elucidated from the symmetry point of view, highlighting the interlocked spin and orbital degrees of freedom. It is observed that the origin of SHC can be attributed to the Rashba effect and the intrinsic spin–orbit coupling. The magnitude of one component of SHC σxyz can reach as large as 100 ℏ/e (Ω−1 cm−1) in the vicinity of the band edge, which is promising for engineering spintronic devices. The work on tunable spin transport properties via the ferroelectric polarization brings novel assets into the field of spintronics. [ABSTRACT FROM AUTHOR]

In recent years, nanomaterial-based drug delivery carriers have become some of the most attractive to be studied. The purpose of this study is to investigate the interaction of C60 fullerene, carbon nanotube and graphene having porphyrin-like FeN4 clusters with a non-steroidal anti-inflammatory drug (ibuprofen) by means of the density functional theory. Results showed that the graphene with FeN4 clusters could remarkably increase the tendency of graphene for adsorption of ibuprofen drug. Also, our ultraviolet–visible results show that the electronic spectra of the complexes exhibit a blue shift toward lower wavelengths (higher energies). It was found that Ibp/FeN4-graphene had high chemical reactivity, which was important for binding of the drug onto the target site. In order to go further and gain insight into the binding features of considered systems with ibuprofen drug, the Atoms in Molecules analysis was performed. Our results determine the electrostatic features of the Ibp/FeN4-graphene bonding. Consequently, the results demonstrated that the FeN4-graphene could be used as potential carriers for the delivery of ibuprofen drug. [ABSTRACT FROM AUTHOR]

Electronic structures of Rh 2 TMSn (TM = Cr, Mn, Fe, Co, Ni and Cu) full Heusler compounds are calculated by the state-of-the-art electronic structure codes with the local density approximation aiming to understand the structure instability microscopically. The instability of the compounds can be explained by the band Jahn–Teller effect. The compounds can be categorized into two groups: In the first group, the density of states at the Fermi level are contributed mainly from Rh, while in the rest, both the Rh and TM atoms contribute. The high density of states at the Fermi level of the first group compounds may be smoothed and the highly symmetric phase is stable as found in experiments. The compounds in the second group tetragonally distort according to our calculation and was found in the experiments. [ABSTRACT FROM AUTHOR]

Abstract: Phonon dispersions of were calculated by small displacement methods using density functional theory where the exchange-correlation potential was approximated by the general gradient approximation. Magneto-volume coupling coefficient was estimated to be . The phonon dispersions were in good agreement with the experimental data. Results showed that the dispersions were quite sensitive to the magnetic moment. The phonon frequency along became negative when the system was spin polarized. The softening of the phonon was attributed to the high density of states at the Fermi level. Our results indicate the importance of taking magnetization into account when the equation of states of are to be established. [Copyright &y& Elsevier]