First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

First-principles study of the electronic structures and magnetic properties of 3d transition metal-doped anatase TiO2

We study the electronic structures and magnetic properties of the anatase TiO2 doped with 3d transition metals (V, Cr, Mn, Fe, Co, Ni), using first-principles total energy calculations based on density functional theory (DFT). Using a molecular-orbital bonding model, the electronic structures of the doped anatase TiO2 are well understood. A band coupling model based on d-d level repulsions between the dopant ions is proposed to understand the chemical trend of the magnetic ordering. Ferromagnetism is found to be stabilized in the V-, Cr-, and Co-doped samples if there are no other carrier native defects or dopants. The ferromagnetism in the Cr- and Co-doped samples may be weakened by the donor defects. In the Mn-, and Fe-doped samples, the ferromagnetism can be enhanced by the acceptor and donor defects, respectively.

Intrinsic spin hall effect induced by quantum phase transition in HgCdTe quantum wells

The spin Hall effect can be induced by both extrinsic impurity scattering and intrinsic spin-orbit coupling in the electronic structure. The HgTe/CdTe quantum well has a quantum phase transition where the electronic structure changes from normal to inverted. We show that the intrinsic spin Hall effect of the conduction band vanishes on the normal side, while it is finite on the inverted side. By tuning the Cd content, the well width, or the bias electric field across the quantum well, the intrinsic spin Hall effect can be switched on or off and tuned into resonance under experimentally accessible conditions.

Excitonic bright-to-dark transition induced by spin-orbit coupling

The center-of-mass motion of quasi-two-dimensional excitons with spin-orbit coupling is calculated within the framework of effective mass theory. The results indicate that the spin-orbit coupling will induce a controllable bright-to-dark transition in a quasi-two-dimensional exciton system. This procedure can work as a way to increase the lifetime of excitons. (c) 2008 American Institute of Physics.

Disentanglement of two qubits coupled to an XY spin chain: Role of quantum phase transition

We study the disentanglement evolution of two spin qubits which interact with a general XY spin-chain environment. The dynamical process of the disentanglement is numerically and analytically investigated in the vicinity of a quantum phase transition (QPT) of the spin chain in both weak and strong coupling cases. We find that the disentanglement of the two spin qubits may be greatly enhanced by the quantum critical behavior of the environmental spin chain. We give a detailed analysis to facilitate the understanding of the QPT-enhanced decaying behavior of the coherence factor. Furthermore, the scaling behavior in the disentanglement dynamics is also revealed and analyzed.

Numerical analysis for four-wave mixing based wavelength conversion of differential phase-shift keying signals

We numerically investigate the main constrains for high efficiency wavelength conversion of differential phase-shift keying (DPSK) signals based on four-wave mixing (FWM) in highly nonlinear fiber (HNLF). Using multi-tone pump phase modulation techniques, high efficiency wavelength conversion of DPSK signals is achieved with the stimulated Brillouin scattering (SBS) effects effectively suppressed. Our analysis shows that there is a compromise between conversion efficiency and converted idler degradation. By optimizing the pump phase modulation configuration, the converted DPSK idler's degradation can be dramatically decreased through balancing SBS suppression and pump phase modulation degradation. Our simulation results also show that these multi-tone pump phase modulation techniques are more appropriate for the future high bit rate systems.