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.

Magnetic coupling properties of mn-doped ZnO nanowires: First-principles calculations

Based on the density functional theory, we study the magnetic coupling properties of Mn-doped ZnO nanowires. For the nanowires with passivated surfaces, the antiferromagnetic state is found and the Mn atoms have a clustering tendency. When the distance between two Mn atoms is large, the system energetically favors the paramagnetic or spin-glass state. For the nanowires with unpassivated surfaces, the ferromagnetic (FM) coupling states appear between the two nearest Mn atoms, and the zinc vacancies can further stabilize the FM states between them. The electrons with enough concentration possibly mediate the FM coupling due to the negative exchange splitting of conduction band minimum induced by the s-d coupling, which could be useful in nanomaterial design for spintronics. (C) 2008 American Institute of Physics.

Temperature dependence of effective g factor in diluted magnetic semiconductor (Ga,Mn)As

Time resolved magneto-optic Kerr rotation measurements of optically induced spin quantum beats are performed on heavily doped bulk (Ga,Mn)As diluted magnetic semiconductors (DMS). An effective g-factor of about 0.2-0.3 over a wide range of temperature for both as-grown and annealed (Ga,Mn)As samples is obtained. A larger effective g-factor at lower temperature and an increase of the spin relaxation with increasing in-plane magnetic field are observed and attributed to the stronger p-d exchange interaction between holes and the localized magnetic ion spins, leading to a larger Zeeman splitting and heavy-hole-light-hole mixing. An abnormal dip structure of the g-factor in the vicinity of the Curie temperature suggests that the mean-field model is insufficient to describe the interactions and dynamics of spins in DMS because it neglects the short-range spin correlation effect. (c) 2008 American Institute of Physics.

Electron spin quantum beats and room temperature g factor in GaAsN

We report on the investigation of electron spin quantum beats at room temperature in GaAsN thin films by time-resolved Kerr rotation technique. The measurement of the quantum beats, which originate from the Larmor precession of electron spins in external transverse magnetic field, yields an accurate determination of the conduction electron g factor. We show that the g factor of GaAs1-xNx thin films is significantly changed by the introduction of a small nitrogen fraction.

Effect of Ka-band microwave on the spin dynamics of electrons in a GaAs/Al0.35Ga0.65As heterostructure

We report experimental results of the effect of Ka-band microwave on the spin dynamics of electrons in a two-dimensional electron system (2DES) in a GaAs/Al0.35Ga0.65As heterostructure via time-resolved Kerr rotation measurements. While the microwave reduces the transverse spin lifetime of electrons in the bulk GaAs, it significantly increases that in the 2DES, from 745 to 1213 ps, when its frequency is close to the Zeeman splitting of the electrons in the magnetic field. Such a microwave-enhanced spin lifetime is ascribed to the microwave-induced electron scattering which leads to a "motional narrowing" of spins via D'yakonov-Perel' mechanism.

Entanglement evolution of a spin-chain bath coupled to a quantum spin

For an electron spin in coupling with an interacting spin chain via hyperfine-type interaction, we investigate the dynamical evolutions of the pairwise entanglement of the spin chain, and a correlation function joined the electron spin with a pair of chain spins in correspondence to the electron-spin coherence evolution. Both quantities manifest a periodic and a decaying evolution. The entanglement of the spin bath is significant in distinguishing the zero-coherence status exhibited in periodic and decoherence evolutions of the electron spin. The periodical concurrence evolution of the spin bath characterizes the whole system in a coherence-preserving phase, particularly for the case that the associated periodic coherence evolution is predominated by zero value in the infinite chain-length limit, which was often regarded as the realization of decoherence.

Possible origin of ferromagnetism in undoped anatase TiO2

Using first-principles electronic structure calculations we find that the titanium vacancy and divacancy may be responsible for the unexpected ferromagnetism in undoped anatase TiO2. An isolated titanium vacancy produces a magnetic moment of 3.5 mu(B), and an isolated titanium divacancy produces a magnetic moment of 2.0 mu(B). The origin of the collective magnetic moments is the holes introduced by the titanium vacancy or divacancy in the narrow nonbonding oxygen 2p(pi) band. At the center of the divacancy, an O-2 dimer forms during the relaxation, which lowers the total energy of the system and leads to the decrease in the total magnetic moment due to a hole compensation mechanism. For both the two native defects, the ferromagnetic state is more stable than the antiferromagnetic state.

Nitrogen defects and ferromagnetism in Cr-doped dilute magnetic semiconductor AlN from first principles

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

Influence of exotic Mn on magnetic properties of YCo5.0-xMnxGa7.0 (0.05 <= x <= 3.0)

The YCo5.0-xMnxGa7.0 compounds crystallize with the ScFe6Ga6-type structure. The lattice of YCo5.0-xMnxGa7.0 expands with the increase of the Mn content for 0.05 <= x <= 2.5, but the lattice of YCo2.0Mn3.0Ga7.0 shrinks compared with YCo2.5Mn2.5Ga7.0. The shrinkage of the lattice is attributed to the magnetostriction of YCo2.0Mn3.0Ga7.0. The substitution of Mn for Co forms magnetic clusters in the antiferromagnetic matrix. The magnetic frustration results in the spin-glass-like behavior for 0.8 <= x <= 1.5 and the difference between zero-field-cooling (ZFC) and field-cooling (FC) magnetizations for x = 2.0, 2.5, and 3.0. A stable long-range magnetic ordering appears among the Mn-centered magnetic clusters with the ordering temperature 110 K for x = 2.0. The hump in the thermomagnetization of YCo3.0Mn2.0Ga7.0 can be attributed to the competitive effects between the thermal fluctuation and the enhanced magnetic interaction. Both the hump and the bifurcation between the ZFC and the FC magnetizations of YCo3.0Mn2.0Ga7.0 occur at lower temperatures as the applied field increases. On the two-step magnetization curve of YCo3.0Mn2.0Ga7.0, the inflection point at 4000 Oe is due to the coercive field, and the magnetic moments in the clusters are tilted to the applied field above 4000 Oe. The magnetic ordering temperature is further increased to 210 K for x = 2.5 and to 282 K for x = 3.0. The spontaneous magnetization of YCo2.0Mn3.0Ga7.0 is 0.575 mu B/f.u. at 5 K with a canted magnetic structure.

Optical and magnetic properties of ZnS nanoparticles doped with Mn2+

ZnS:Mn nanoparticles of the cubic zinc blende structure with the average sizes of about 3 nm were synthesized using a coprecipitation method and their optical and magnetic properties were investigated. Two emission bands were observed in doped nanoparitcles and attributed to the defect-related emission of ZnS and the Mn2+ emission, respectively. With the increase of Mn2+ concentration, the luminescence intensities of these two emission bands increased and the ZnS emission band shifted to lower energy. Based on the luminescence excitation spectra of Mn2+, the 3d(5) level structure of Mn2+ in ZnS nanoparticles is similar to that in bulk ZnS:Mn, regardless of Mn2+ concentration. Magnetic measurements showed that all the samples exhibit paramagnetic behavior and no antiferromagnetic interaction between Mn2+ ions exists, which are in contrast to bulk ZnS:Mn. (c) 2005 Elsevier B.V. All rights reserved.

Rashba spin-orbit coupling in InSb nanowires under transverse electric field

We investigate the Rashba spin-orbit coupling brought by transverse electric field in InSb nanowires. In small k(z) (k(z) is the wave vector along the wire direction) range, the Rashba spin-orbit splitting energy has a linear relationship with k(z), so we can define a Rashba coefficient similarly to the quantum well case. We deduce some empirical formulas of the spin-orbit splitting energy and Rashba coefficient, and compare them with the effective-mass calculating results. It is interesting to find that the Rashba spin-orbit splitting energy decreases as k(z) increases when k(z) is large due to the k(z)-quadratic term in the band energy. The Rashba coefficient increases with increasing electric field, and shows a saturating trend when the electric field is large. As the radius increases, the Rashba coefficient increases at first, then decreases. The effects of magnetic fields along different directions are discussed. The case where the magnetic field is along the wire direction or the electric field direction are similar. The spin state in an energy band changes smoothly as k(z) changes. The case where the magnetic field is perpendicular to the wire direction and the electric field direction is quite different from the above two cases, the k(z)-positive and negative parts of the energy bands are not symmetrical, and the energy bands with different spins cross at a k(z)-nonzero point, where the spin splitting energy and the effective g factor are zero.

Optical manipulation of single electron spin in doped and undoped quantum dots

The optical manipulation of electron spins is of great benefit to solid-state quantum information processing. In this letter, we provide a comparative study on the ultrafast optical manipulation of single electron spin in the doped and undoped quantum dots. The study indicates that the experimental breakthrough can be preliminarily made in the undoped quantum dots, because of the relatively less demand.

Entanglement in a spin-one spin chain

The thermal entanglement in a two-spin-qutrit system with two spins coupled by exchange interaction is investigated in terms of the measure of entanglement called 'negativity'. We strictly show that for any temperature the entanglement is symmetric with respect to zero magnetic field. The behavior of negativity is presented for four different cases. We find that the entanglement may be enhanced under a nonuniform magnetic field. Because there is not any necessary and sufficient condition for quantum separability in systems of dimension 3 circle times 3, our results are qualitative, not quantitative. (c) 2006 Elsevier Ltd. All rights reserved.

Thermal entanglement in a two-spin-qutrit system under a nonuniform external magnetic field

The thermal entanglement in a two-spin-qutrit system with two spins coupled by exchange interaction under a magnetic field in an arbitrary direction is investigated. Negativity, the measurement of entanglement is calculated. We find that for any temperature the evolvement of negativity is symmetric with respect to magnetic field. The behavior of negativity is presented for four different cases. The results show that for different temperature; different magnetic field give maximum entanglement. Both the parallel and antiparallel magnetic field cases are investigated qualitatively (not quantitatively) in detail, we find that the entanglement may be enhanced under an antiparallel magnetic field.

Resonant tunneling of holes in GaMnAs-related double- barrier structures

Using the multiband quantum transmitting boundary method (MQTBM), hole resonant tunneling through AlGaAs/GaMnAs junctions is investigated theoretically. Because of band-edge splitting in the DMS layer, the current for holes with different spins are tuned in resonance at different biases. The bound levels of the "light" hole in the quantum well region turned out to be dominant in the tunneling channel for both "heavy" and "light" holes. The resonant tunneling structure can be used as a spin filter for holes for adjusting the Fermi energy and the thickness of the junctions.