相关论文: Complex band structure with ultrasoft pseudopotent…

The scattering-based approach for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals as described by ultrasoft pseudo-potentials. As an application we present…

The approach proposed by Choi and Ihm for calculating the ballistic conductance of open quantum systems is generalized to deal with magnetic transition metals. The method has been implemented with ultrasoft pseudopotentials and plane wave…

The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…

Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched…

Conductance histograms are a valuable tool to study the intrinsic conduction properties of metallic atomic-sized contacts. These histograms show a peak structure, which is characteristic of the type of metal under investigation. Despite the…

Electronic and transport properties of a short Ni nanowire suspended between two semi-infinite ferromagnetic Ni leads are explored in the framework of density-functional theory. The spin-dependent ballistic conductance of the nanowire is…

We present a comprehensive discussion on nonunitary superconductivity in complex quantum materials. Starting with a brief review of the notion of nonunitary superconductivity, we discuss its spectral signatures in simple models with only…

LDA+DMFT method in the framework of the iterative perturbation theory (IPT) with full LDA Hamiltonian without mapping onto the effective Wannier orbitals. We then apply this LDA+DMFT method to ferromagnetic bcc-Fe and fcc-Ni as a test of…

We present theoretical predictions of spintronic transport phenomena that should be observable in ferromagnetic Fe nanocontacts bridged by chains of Fe atoms. We develop appropriate model Hamiltonians based on semi-empirical considerations…

We have combined large-scale, $\Gamma$-point electronic-structure calculations with the maximally-localized Wannier functions approach to calculate efficiently the band structure and the quantum conductance of complex systems containing…

The electronic structures of zig-zag and arm-chair single-walled carbon nanotubes interacting with a transitional-metal atomic nanowire of Ni have been determined. The Ni nanowire creates a large electron density of states (DOS)at the Fermi…

The lowest conductance step for a Ni nanocontact is anomalously small in comparison with the large expected number of conducting channels. We present electronic structure calculations for an extremely idealized Ni nanobridge consisting of…

We investigate unconventional superconductivity in three-dimensional electronic systems with the chemical potential close to a quadratic band touching point in the band dispersion. Short-range interactions can lead to d-wave…

We investigate the conductance properties of a hybrid ferromagnet-semiconductor structure consisting of a confined two-dimensional electron gas and a transverse ferromagnetic strip on top. Within the framework of the Landauer-B\"uttiker…

We present a plane wave/pseudopotential implementation of the method to calculate electron transport properties of nanostructures. The conductance is calculated via the Landauer formula within formalism of Green's functions. Nonorthogonal…

A band structure description of the observed large band gaps and moments in both the antiferromagnetic (AFM) and paramagnetic (PM) phases of the classic NaCl-structure Mott insulators MnO, FeO, CoO, and NiO is provided by ordinary,…

Using the Landauer-Buttiker formalism, we calculate the effect of structural twist on electron transport in conducting carbon nanotubes. We demonstrate that even a localized region of twist scatters the propagating pi electrons and induces…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

We study spin-dependent electronic transport across ferromagnet/superconductor ballistic junctions modeled using tight-binding Hamiltonians with s, p and d orbitals and material-specific parameters. We show that by accurately modeling the…

We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…