Barrier-free substitutional doping of graphene sheets with boron atoms: Ab initio calculations

Using ab initio methods, we propose a simple and effective way to substitutionally dope graphene sheets with boron. The method consists of selectively exposing each side of the graphene sheet to different elements. We first expose one side of the membrane to boron while the other side is exposed to nitrogen. Proceeding this way, the B atoms will be spontaneously incorporated into the graphene membrane without any activation barrier. In a second step, the system should be exposed to a H-rich environment, which will remove the CN radical from the layer and form HCN, leading to a perfect substitutional doping.

Magnetic resonant x-ray diffraction study of europium telluride

Here we use magnetic resonant x-ray diffraction to study the magnetic order in a 1.5 mu m EuTe film grown on (111) BaF(2) by molecular-beam epitaxy. At Eu L(II) and L(III) absorption edges, a resonant enhancement of more than two orders was observed for the sigma ->pi(') diffracted intensity at half-order reciprocal-lattice points, consistent with the magnetic character of the scattering. We studied the evolution of the (1/21/21/2) magnetic reflection with temperature. When heating toward the Neel temperature (T(N)), the integrated intensity decreased monotonously and showed no hysteresis upon cooling again, indicating a second-order phase transition. A power-law fit to the magnetization versus temperature curve yielded T(N)=9.99(1) K and a critical exponent beta=0.36(1), which agrees with the renormalization theory results for three-dimensional Heisenberg magnets. The fits to the sublattice magnetization dependence with temperature, disregarding and considering fourth-order exchange interactions, evidenced the importance of the latter for a correct description of magnetism in EuTe. A value of 0.009 was found for the (2j(1)+j(2))/J(2) ratio between the Heisenberg J(2) and fourth-order j(1,2) exchange constants. The magnetization curve exhibited a round-shaped region just near T(N) accompanied by an increase in the magnetic peak width, which was attributed to critical scattering above T(N). The comparison of the intensity ratio between the (1/21/21/2) and the (1/21/21/2) magnetic reflections proved that the Eu(2+) spins align within the (111) planes, and the azimuthal dependence of the (1/21/21/2) magnetic peak is consistent with the model of equally populated S domains.

Atomistic molecular dynamics study of interface formation: Al on poly(p-phenylene vinylene)

We model interface formation by metal deposition on the conjugated polymer poly-para-phenylene vinylene, studying direct aluminum and layered aluminum-calcium structures Al/PPV and Al/Ca/PPV. To do that we use classical molecular dynamics simulations, checked by ab initio density-functional theory calculations, for selected relevant configurations. We find that Al not only migrates easily into the film, with a strong charge transfer to the neighboring chains, but also promotes rearrangement of the polymer in the interfacial region to the hexagonal structure. On the other hand, our results indicate that a thin Ca layer is sufficient to protect the film and maintain a well-defined metal/polymer interface, and that also a thin Al capping layer may protect the whole from environmental degradation.

Interlayer interference in double wells in a tilted magnetic field

Magnetotransport measurements on bilayer electron systems reveal repeated reentrance of the resistance minima at filling factors nu=4N+1 and nu=4N+3, where N is the Landau index number, in the tilted magnetic field. At high filling factors, the Shubnikov-de Haas oscillations exhibit beating effects at certain tilt angles. We attribute such behavior to oscillations of the tunneling gap due to Aharonov-Bohm interference effect between cyclotron orbits in different layers. The interplay between quantum and quasiclassical regimes is established.

Defect-induced effects on carrier migration through one-dimensional poly(para-phenylenevinylene) chains

Defects in one-dimensional (1D) systems can be intrinsically distinct from its three-dimensional counterparts, and polymer films are good candidates for showing both extremes that are difficult to individuate in the experimental data. We study theoretically the impact of simple hydrogen and oxygen defects on the electron transport properties of one-dimensional poly(para-phenylenevinylene) chains through a multiscale technique, starting from classical structural simulations for crystalline films to extensive ab initio calculations within density functional theory for the defects in single crystalline-constrained chains. The most disruptive effect on carrier transport comes from conjugation breaking imposed by the overcoordination of a carbon atom in the vinyl group independently from the chemical nature of the defect. The particular case of the [C=O] (keto-defect) shows in addition unexpected electron-hole separation, suggesting that the experimentally detected photoluminescence bleaching and photoconductivity enhancement could be due to exciton dissociation caused by the 1D characteristics of the defect.

Approximation to density functional theory for the calculation of band gaps of semiconductors

The local-density approximation (LDA) together with the half occupation (transitionstate) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite system, it has been very difficult to find a way to half ionize because the hole tends to be infinitely extended (a Bloch wave). The answer to this problem lies in the LDA formalism itself. One proves that the half occupation is equivalent to introducing the hole self-energy (electrostatic and exchange correlation) into the Schrodinger equation. The argument then becomes simple: The eigenvalue minus the self-energy has to be minimized because the atom has a minimal energy. Then one simply proves that the hole is localized, not infinitely extended, because it must have maximal self-energy. Then one also arrives at an equation similar to the self- interaction correction equation, but corrected for the removal of just 1/2 electron. Applied to the calculation of band gaps and effective masses, we use the self- energy calculated in atoms and attain a precision similar to that of GW, but with the great advantage that it requires no more computational effort than standard LDA.

Anomalous dephasing scattering rate of two-dimensional electrons in double quantum well structures

The results on the measurement of electrical conductivity and magnetoconductivity of a GaAs double quantum well between 0.5 and 1.1 K are reported. The zero magnetic-field conductivity is well described from the point of view of contributions made by both the weak localization and electron-electron interaction. At low field and low temperature, the magnetoconductivity is dominated by the weak localization effect only. Using the weak localization method, we have determined the electron dephasing times tau(phi) and tunneling times tau(t). Concerning tunneling, we concluded that tau(t) presents a minimum around the balance point; concerning dephasing, we observed an anomalous dependence on temperature and conductivity (or elastic mean free path) of tau(phi). This anomalous behavior cannot be explained in terms of the prevailing concepts for the electron-electron interaction in high-mobility two-dimensional electron systems.

Interference oscillations of microwave photoresistance in double quantum wells

We observe oscillatory magnetoresistance in double quantum wells under microwave irradiation. The results are explained in terms of the influence of subband coupling on the frequency dependent photoinduced part of the electron distribution function. As a consequence, the magnetoresistance demonstrates the interference of magnetointersubband oscillations and conventional microwave induced resistance oscillations.

Polaron liquid-gas crossover at the orthorhombic-rhombohedral transition of manganites

High-resolution synchrotron x-ray powder diffraction in La(0.7)Ca(0.3)MnO(3) shows in detail a first-order structural phase transition from orthorhombic (space-group Pnma) to rhombohedral (space-group R (3) over barc) crystal structures near T(S)=710 K. Magnetic susceptibility measurements show that the rhombohedral phase strictly obeys the Curie-Weiss law as opposed to the orthorhombic phase. A concomitant change in the electrical resistivity behavior, consistent with an alteration from nonadiabatic to adiabatic small polaron hopping regimes, was also observed at T(S). The simultaneous change in transport and magnetic properties are identified as a transition from a correlated polaron liquid for TT(S), driven by the change in the crystal symmetry.

Quantum confinement effects on Mn-doped InAs nanocrystals: A first-principles study

We studied the effect of quantum confinement in Mn-doped InAs nanocrystals using theoretical methods. We observe that the stability of the impurities decreases with the size of the nanocrystals, making doping more difficult in small nanoparticles. Substitutional impurities are always more stable than interstitial ones, independent of the size of the nanocrystal. There is also a decrease in the energy difference between the high and low spin configurations, indicating that the critical temperature should decrease with the size of the nanoparticles, in agreement with experimental observations and in detriment to the development of functional spintronic devices with doped nanocrystals. Codoping with acceptors or saturating the nanocrystals with molecules that insert partially empty levels in the energy gap should be an efficient way to increase T(C).

Resonance oscillations of magnetoresistance in double quantum wells

We present the experimental and theoretical studies of the magnetoresistance oscillations induced by the resonance transitions of electrons between the tunnel-coupled states in double quantum wells. The suppression of these oscillations with increasing temperature is irrelevant to the thermal broadening of the Fermi distribution and reflects the temperature dependence of the quantum lifetime of electrons. The gate control of the period and amplitude of the oscillations is demonstrated.

Transport properties of single vacancies in nanotubes

We present density of states and electronic transport calculations of single vacancies in carbon nanotubes. We confirm that the defect reconstructs into a pentagon and a nonagon, following the removal of a single carbon atom. This leads to the formation of a dangling bond. Finally, we demonstrate that care must be taken when calculating the density of states of impurities in one-dimensional systems in general. Traditional treatments of these systems using periodic boundary conditions leads to the formation of minigaps even in the limit of large unit cells.

Spin dynamics of NiCl(2)-4SC(NH(2))(2) in the field-induced ordered phase

NiCl(2)-4SC(NH(2))(2) (known as DTN) is a spin-1 material with a strong single-ion anisotropy that is regarded as a new candidate for Bose-Einstein condensation (BEC) of spin degrees of freedom. We present a systematic study of the low-energy excitation spectrum of DTN in the field-induced magnetically ordered phase by means of high-field electron spin resonance measurements at temperatures down to 0.45 K. We argue that two gapped modes observed in the experiment can be consistently interpreted within a four-sublattice antiferromagnet model with a finite interaction between two tetragonal subsystems and unbroken axial symmetry. The latter is crucial for the interpretation of the field-induced ordering in DTN in terms of BEC.

Bose-Einstein condensation in antiferromagnets close to the saturation field

At zero temperature and strong applied magnetic fields the ground state of an anisotropic antiferromagnet is a saturated paramagnet with fully aligned spins. We study the quantum phase transition as the field is reduced below an upper critical H(c2) and the system enters a XY-antiferromagnetic phase. Using a bond operator representation we consider a model spin-1 Heisenberg antiferromagnetic with single-ion anisotropy in hypercubic lattices under strong magnetic fields. We show that the transition at H(c2) can be interpreted as a Bose-Einstein condensation (BEC) of magnons. The theoretical results are used to analyze our magnetization versus field data in the organic compound NiCl(2)-4SC(NH(2))(2) (DTN) at very low temperatures. This is the ideal BEC system to study this transition since H(c2) is sufficiently low to be reached with static magnetic fields (as opposed to pulsed fields). The scaling of the magnetization as a function of field and temperature close to H(c2) shows excellent agreement with the theoretical predictions. It allows us to obtain the quantum critical exponents and confirm the BEC nature of the transition at H(c2).

Direct measurement of spin correlations using magnetostriction

We demonstrate that the short-range spin correlator < S(i)center dot S(j)>, a fundamental measure of the interaction between adjacent spins, can be directly measured in certain insulating magnets. We present magnetostriction data for the insulating organic compound NiCl(2)-4SC(NH(2))(2), and show that the magnetostriction as a function of field is proportional to the dominant short-range spin correlator. Furthermore, the constant of proportionality between the magnetostriction and the spin correlator gives information about the spin-lattice interaction. Combining these results with the measured Young's modulus, we are able to extract dJ/dz, the dependence of the superexchange constant J on the Ni interionic distance z.