相关论文: Spin unrestricted linear scaling electronic struct…

As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this paper, there is room for…

Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the…

We performed ab initio calculation on the pristine and carbon-doped (5,5) and (9,0) BN nanotubes. It was found that Carbon substitution for either boron or nitrogen in BN nanotubes can induce spontaneous magnetization. Calculations based on…

Motivated by the possibility of combining spintronics with molecular structures, we investigate the conditions for the appearance of spin-polarization in low-dimensional tubular systems by contacting them to a magnetic substrate. We derive…

Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…

We construct exactly solvable models of twisted carbon nanotubes via supersymmetry, by applying the matrix Darboux transformation. We derive the Green's function for these systems and compute the local density of states. Explicit examples…

The magnetic properties of carbon materials are at present the focus of an intense research effort in physics, chemistry and materials science due to their potential applications in spintronics and quantum computations. Although the…

Nitrogen-doped carbon nanotubes can provide reactive sites on the porphyrin-like defects. It's well known that many porphyrins have transition metal atoms, and we have explored transition metal atoms bonded to those porphyrin-like defects…

We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…

The spin polarization (P) of high-density InSb two-dimensional electron systems (2DESs) has been measured using both parallel and tilted magnetic fields. P is found to exhibit a superlinear increase with the total field B. This P-B…

Nuclear magnetic resonance (NMR) and transport measurements have been performed at high magnetic fields and low temperatures in a series of $n$-type Bi$_{2}$Se$_{3}$ crystals. In low density samples, a complete spin polarization of the…

An accurate description of the two-electron density, crucial for magnetic coupling in spin systems, provides in general a major challenge for density functional theory calculations. It affects, e.g., the calculated zero-field splitting…

Understanding how the orbital motion of electrons is coupled to the spin degree of freedom in nanoscale systems is central for applications in spin-based electronics and quantum computation. We demonstrate this coupling of spin and orbit in…

A scanning tunneling microscope (STM) with a magnetic tip that has a sufficiently strong spin-polarization can be used to map the sample's spin structure down to the atomic scale but usually lacks the possibility to absolutely determine the…

The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…

We propose a scalable and practical implementation of spin amplification which does not require individual addressing nor a specially tailored spin network. We have demonstrated a gain of 140 in a solid-state nuclear spin system of which…

We consider an "impurity" with a spin degree of freedom coupled to a finite reservoir of non-interacting electrons, a system which may be realized by either a true impurity in a metallic nano-particle or a small quantum dot coupled to a…

The measured electric resistance of carbon nanotubes wrapped with DNA molecules depends strongly on the spin of the injected electrons. Motivated by these experiments, we study the effect of helix-shaped potentials on the electronic…

Our predictions, based on density-functional calculations, reveal that surface doping of ZnO nanowires with Bi leads to a linear-in-$k$ splitting of the conduction-band states, through spin-orbit interaction, due to the lowering of the…

Constructing microscopic effective interactions (`optical potentials') for nucleon-nucleus (NA) elastic scattering requires in first order off-shell nucleon-nucleon (NN) scattering amplitudes between the projectile and the struck target…