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Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transitionmetal impurities (Mn and Fe) positioned in the vicinity of the (110)

We investigate the effect of an external magnetic field on the physical properties of the acceptor hole states associated with single Mn acceptors placed near the (110) surface of GaAs. Cross-sectional scanning tunneling microscopy images of the acceptor local density of states (LDOS) show that the strongly anisotropic hole wave function is not significantly affected by a magnetic field up to 6 T. These experimental results are supported by theoretical calculations based on a tight-binding model of Mn acceptors in GaAs. For Mn acceptors on the (110) surface and the subsurfaces immediately underneath, we find that an applied magnetic field modifies significantly the magnetic anisotropy landscape. However, the acceptor hole wave function is strongly localized around the Mn and the LDOS is quite independent of the direction of the Mn magnetic moment. On the other hand, for Mn acceptors placed on deeper layers below the surface, the acceptor hole wave function is more delocalized and the corresponding LDOS is much more sensitive on the direction of the Mn magnetic moment. However, the magnetic anisotropy energy for these magnetic impurities is large (up to 15 meV), and a magnetic field of 10 T can hardly change the landscape and rotate the direction of the Mn magnetic moment away from its easy axis. We predict that substantially larger magnetic fields are required to observe a significant field dependence of the tunneling current for impurities located several layers below the GaAs surface.

We investigate the properties of a single substitutional Mn impurity and its associated acceptor state on the (111) surface of Bi 2 Se 3 topological insulator. Combining ab initio calculations with microscopic tight-binding modeling, we identify the effects of inversion symmetry and time-reversal-symmetry breaking on the electronic states in the vicinity of the Dirac point. In agreement with experiments, we find evidence that the Mn ion is in the +2 valence state and introduces an acceptor in the bulk band gap. The Mn acceptor has predominantly p character and is localized mainly around the Mn impurity and its nearest-neighbor Se atoms. Its electronic structure and spin-polarization are determined by the hybridization between the Mn d levels and the p levels of surrounding Se atoms, which is strongly affected by electronic correlations at the Mn site. The opening of the gap at the Dirac point depends crucially on the quasiresonant coupling and the strong real-space overlap between the spin-chiral surface states and the midgap spin-polarized Mn-acceptor states.

Conducting polymers have become standard engineering materials, used in many electronic devices. Despite this, there is a lack of understanding of the microscopic origin of the conducting properties, especially at realistic device field strengths. We present simulations of doped poly(p-phenylene) (PPP) using a Su-Schrieffer-Heeger (SSH) tight-binding model, with the electric field included in the Hamiltonian through a time-dependent vector potential via Peierls substitution of the phase factor. We find that polarons typically break down within less than a picosecond after the field has been switched on, already for electric fields as low as around 1.6 mV/Å. This is a field strength common in many flexible organic electronic devices. Our results challenge the relevance of the polaron as charge carrier in conducting polymers for a wide range of applications.