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WO$_3$ is a binary 5d compound which has attracted remarkable attention due to the vast array of structural transitions that it undergoes in its bulk form. In the bulk, a wide range of electronic properties has been demonstrated, including metal-insulator transitions and superconductivity upon doping. In this context, the synthesis of WO$_3$ thin films holds considerable promise for stabilizing targeted electronic phase diagrams and embedding them in technological applications. However, to date, the electronic structure of WO$_3$ thin films is experimentally unexplored, and only characterized by numerical calculations. Underpinning such properties experimentally would be important to understand not only the collective behavior of electrons in this transition metal oxide, but also to explain and engineer both the observed optical responses to carriers' concentration and its prized catalytic activity. Here, by means of tensile strain, we stabilize WO$_3$ thin films into a stable phase, which we call pseudo-tetragonal, and we unveil its electronic structure by combining photoelectron spectroscopy and density functional theory calculations. This study constitutes the experimental demonstration of the electronic structure of WO$_3$ thin-films and allows us to pin down the first experimental benchmarks of the fermiology of this system.

Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature $P2_1/n$ and ground-state $P2_1/c$ phases of WO$_3$. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual phase diagram of WO$_3$. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the $P2_1/n$ and $P2_1/c$ phases, reporting zone-center phonons, infrared and Raman spectra as well as the full phonon dispersion curves, which attest for the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO$_3$, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.

We present a first-principles computational study of cation-Se $\Sigma$3 (112) grain boundaries in CuGaSe$_2$. We discuss the structure of these grain boundaries, as well as the effect of native defects and Na impurities on their electronic properties. The formation energies show that the defects will tend to form preferentially at the grain boundaries, rather than in the grain interiors. We find that in Ga-rich growth conditions Cu vacancies as well as Ga at Cu and Cu at Ga antisites are mainly responsible for having the equilibrium Fermi level pinned toward the middle of the gap, resulting in carrier depletion. The Na at Cu impurity in its +1 charge state contributes to this. In Ga-poor growth conditions, on the other hand, the formation energies of Cu vacancies and Ga at Cu antisites are comparatively too high for any significant influence on carrier density or on the equilibrium Fermi level position. Thus, under these conditions, the Cu at Ga antisites give rise to a $p$-type grain boundary. Also, their formation energy is lower than the formation energy of Na at Cu impurities. Thus, the latter will fail to act as a hole barrier preventing recombination at the grain boundary, in contrast to what occurs in CuInSe$_2$ grain boundaries. We also discuss the effect of the defects on the electronic properties of bulk CuGaSe$_2$, which we assume reflect the properties of the grain interiors., Comment: 7 pages, 4 figures

When approaching the atomically thin limit, defects and disorder play an increasingly important role in the properties of two-dimensional materials. Superconductivity is generally thought to be vulnerable to these effects, but here we demonstrate the contrary in the case of oxygenation of ultrathin tantalum disulfide (TaS$_2$). Our first-principles calculations show that incorporation of oxygen into the TaS$_2$ crystal lattice is energetically favourable and effectively heals sulfur vacancies typically present in these crystals, thus restoring the carrier density to the intrinsic value of TaS$_2$. Strikingly, this leads to a strong enhancement of the electron-phonon coupling, by up to 80% in the highly-oxygenated limit. Using transport measurements on fresh and aged (oxygenated) few-layer TaS$_2$, we found a marked increase of the superconducting critical temperature ($T_{\mathrm{c}}$) upon aging, in agreement with our theory, while concurrent electron microscopy and electron-energy loss spectroscopy confirmed the presence of sulfur vacancies in freshly prepared TaS$_2$ and incorporation of oxygen into the crystal lattice with time. Our work thus reveals the mechanism by which certain atomic-scale defects can be beneficial to superconductivity and opens a new route to engineer $T_{\mathrm{c}}$ in ultrathin materials.

Although there is strong theoretical and experimental evidence for electron-hole superfluidity in separated sheets of electrons and holes at low $T$, extending superfluidity to high $T$ is limited by strong 2D fluctuations and Kosterlitz-Thouless effects. We show this limitation can be overcome using a superlattice of alternating electron- and hole-doped semiconductor monolayers. The superfluid transition in a 3D superlattice is not topological, and for strong electron-hole pair coupling, the transition temperature $T_c$ can be at room temperature. As a quantitative illustration, we show $T_c$ can reach $270$ K for a superfluid in a realistic superlattice of transition metal dichalcogenide monolayers., Comment: 5 pages, 3 figures, supplementary material (3 pages) includes 1 table and 1 figure

Electro-optical modulators, which use an electric voltage (or an electric field) to modulate a beam of light, are essential elements in present-day telecommunication devices. Using a self-consistent tight-binding approach combined with the standard Kubo formula, we show that the optical conductivity and the linear dichroism of few-layer phosphorene can be modulated by a perpendicular electric field. We find that the field-induced charge screening plays a significant role in modulating the optical conductivity and the linear dichroism. Distinct absorption peaks are induced in the conductivity spectrum due to the strong quantum confinement along the out-of-plane direction and to the field-induced forbidden-to-allowed transitions. The field modulation of the linear dichroism becomes more pronounced with increasing number of phosphorene layers. We also show that the Faraday rotation is present in few-layer phosphorene even in the absence of an external magnetic field. This optical Hall effect is induced by the reduced lattice symmetry of few-layer phosphorene. The Faraday rotation is greatly influenced by the field-induced charge screening and is strongly dependent on the strength of perpendicular electric field and on the number of phosphorene layers., Comment: 10 pages, 9 figures, to appear in 2D Materials

We present a first-principles computational study of non-polar ZnO (10$\bar{1}$0) surfaces doped with indium. The calculations were performed using a model ZnO slab. The position of the In dopants was varied from deep bulk-like layers to the surface layers. It was established that the preferential location of the In atoms is at the surface by examining the dependence of the defect formation energy as well as the surface energy on In location. The adsorption sites on the surface of ZnO and the energy of adsorption of CO molecules and OH-species were determined in connection to In doping. It was found that OH has higher bonding energy to the surface than CO. The presence of In atoms at the surface of ZnO is favorable for CO adsorption, resulting in an elongation of the C-O bond and in charge transfer to the surface. The effect of CO and OH adsorption on the electronic and conduction properties of surfaces was assessed. We conclude that In-doped ZnO surfaces should present a higher electronic response upon adsorption of CO., Comment: 9 pages, 13 figures; version with supporting additional material in appendix

By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the charge densities on the different phosphorene layers. We find charge density and screening anomalies in single-gated multilayer phosphorene and electron-hole bilayers in dual-gated multilayer phosphorene. Due to the unique puckered lattice structure, both intralayer and interlayer charge screenings are important in gated multilayer phosphorene. We find that the electric-field tuning of the band structure of multilayer phosphorene is distinctively different in the presence and absence of charge screening. For instance, it is shown that the unscreened band gap of multilayer phosphorene decreases dramatically with increasing electric-field strength. However, in the presence of charge screening, the magnitude of this band-gap decrease is significantly reduced and the reduction depends strongly on the number of phosphorene layers. Our theoretical results of the band-gap tuning are in good agreement with recent experiments., Comment: 11 pages, 10 figures, To appear in Phys. Rev. B

Starting from first principles, we show the formation and evolution of superconducting gaps in MgB$_2$ at its ultrathin limit. Atomically thin MgB$_2$ is distinctly different from bulk MgB$_2$ in that surface states become comparable in electronic density to the bulk-like $\sigma$- and $\pi$-bands. Combining the ab initio electron-phonon coupling with the anisotropic Eliashberg equations, we show that monolayer MgB$_2$ develops three distinct superconducting gaps, on completely separate parts of the Fermi surface due to the emergent surface contribution. These gaps hybridize nontrivially with every extra monolayer added to the film, owing to the opening of additional coupling channels. Furthermore, we reveal that the three-gap superconductivity in monolayer MgB$_2$ is robust over the entire temperature range that stretches up to a considerably high critical temperature of 20 K. The latter can be boosted to $>$50 K under biaxial tensile strain of $\sim$ 4\%, which is an enhancement stronger than in any other graphene-related superconductor known to date., Comment: To appear in Phys. Rev

We introduce a new approach for the correlation energy of one- and two-valley two-dimensional electron gas (2DEG) systems. Our approach is based on a random phase approximation at high densities and a classical approach at low densities, with interpolation between the two limits. This approach gives excellent agreement with available Quantum Monte Carlo (QMC) calculations. We employ the two-valley 2DEG model to describe the electron correlations in monolayer transition metal dichalcogenides (TMDs). The zero-temperature transition from a Fermi liquid to a quantum Wigner crystal phase in monolayer TMDs is obtained using density-functional theory within the local-density approximation. Consistent with QMC, we find that electrons crystallize at $r_s=30.5$ in one-valley 2DEG. For two-valleys, we predict Wigner crystallization at $r_s= 29.5$, indicating that valley degeneracy has little effect on the critical $r_s$, in contrast to an earlier claim., Comment: 5 pages, 3 figures

We report the first direct observation of electron emission into the vacuum as a result of a VVV Auger transition resulting from the relaxation of a deep hole in the valence band. A beam of low energy (<1.25eV) positrons was used to deposit positrons onto the surface of samples consisting of single layer graphene, multi-layer graphene and graphite. The distribution of electrons emitted from the samples as a result of the annihilation of the positron showed peak extending up to ~12 eV with a maximum at ~4eV. The observed peak was ~17 times larger than the previously observed annihilation induced C KVV peak. An analysis based upon a density functional theory calculation of the positron annihilation rates indicates that the width and intensity of the peak is consistent with electron emission resulting from VVV Auger transition excited by the annihilation of valence band electrons. Good agreement was found between the data from the single layer graphene on Cu surface with a theoretical line shape found from a self-folding of the density of states for a free standing graphene layer. The agreement between the theoretical and measured intensities for the KVV and VVV transitions indicates that the branching ratio for holes to decay via an Auger transition is nearly the same in both cases (i.e. close to 100%). Our results suggest the possibility of using annihilation induced VVV Auger spectroscopy to study the properties of the local density of states and the hole decay processes in materials in which the valence band width exceeds the work function., Comment: Version 2 - Corrected minor typos. Inconsistency with title fixed, Author list changed

We study the electronic properties of commensurate faulted bilayer graphene by diagonalizing the one-particle Hamiltonian of the bilayer system in a complete basis of Bloch states of the individual graphene layers. Our novel approach is very general and can be easily extended to any commensurate graphene-based heterostructure. Here, we consider three cases: i) twisted bilayer graphene, ii) bilayer graphene where triaxial stress is applied to one layer, and iii) bilayer graphene where uniaxial stress is applied to one layer. We show that the resulting superstructures can be divided into distinct classes, depending on the twist angle or the magnitude of the induced strain. The different classes are distinguished from each other by the interlayer coupling mechanism, resulting in fundamentally different low-energy physics. For the cases of triaxial and uniaxial stress, the individual graphene layers tend to decouple and we find significant charge transfer between the layers. In addition, this piezoelectric effect can be tuned by applying a perpendicular electric field. Finally, we show how our approach can be generalized to multilayer systems., Comment: 14 pages, 13 figures

In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different linearization energies corresponding to two different electron bands (or energy windows). We demonstrate that this case can be reduced to the standard treatment within the LAPW paradigm where the usual basis set is enriched by the basis functions of the tight binding type, which go to zero with zero derivative at the sphere boundary. We show that the task is closely related with the problem of extended core states which is currently solved by applying the LAPW method with local orbitals (LAPW+LO). In comparison with LAPW+LO, the number of supplemented basis functions in our approach is doubled, which opens up a new channel for the extension of the LAPW and LAPW+LO basis sets. The appearance of new supplemented basis functions absent in the LAPW+LO treatment is closely related with the existence of the $\dot{u}_l-$component in the canonical LAPW method. We discuss properties of additional tight binding basis functions and apply the extended basis set for computation of electron energy bands of lanthanum (face and body centered structures) and hexagonal close packed lattice of cadmium. We demonstrate that the new treatment gives lower total energies in comparison with both canonical LAPW and LAPW+LO, with the energy difference more pronounced for intermediate and poor LAPW basis sets., Comment: 11 pages, 3 figues, 9 tables

In a recent paper Arita et al. [Phys. Rev. E 90, 052108 (2014)] consider the transport properties of a class of generalized exclusion processes. Analytical expressions for the transport-diffusion coefficient are derived by ignoring correlations. It is claimed that these expressions become exact in the hydrodynamic limit. In this Comment, we point out that (i) the influence of correlations upon the diffusion does not vanish in the hydrodynamic limit, and (ii) the expressions for the self- and transport diffusion derived by Arita et al. are special cases of results derived in [Phys. Rev. Lett. 111, 110601 (2013)]., Comment: (citation added, published version)

We expand on a recent study of a lattice model of interacting particles [Phys. Rev. Lett. 111, 110601 (2013)]. The adsorption isotherm and equilibrium fluctuations in particle number are discussed as a function of the interaction. Their behavior is similar to that of interacting particles in porous materials. Different expressions for the particle jump rates are derived from transition state theory. Which expression should be used depends on the strength of the inter-particle interactions. Analytical expressions for the self- and transport diffusion are derived when correlations, caused by memory effects in the environment, are neglected. The diffusive behavior is studied numerically with kinetic Monte Carlo (kMC) simulations, which reproduces the diffusion including correlations. The effect of correlations is studied by comparing the analytical expressions with the kMC simulations. It is found that the Maxwell-Stefan diffusion can exceed the self-diffusion. To our knowledge, this is the first time this is observed. The diffusive behavior in one-dimensional and higher dimensional systems is qualitatively the same, with the effect of correlations decreasing for increasing dimension. The length dependence of both the self- and transport diffusion is studied for one-dimensional systems. For long lengths the self-diffusion shows a one over length dependence. Finally, we discuss when agreement with experiments and simulations can be expected. The assumption that particles in different cavities do not interact is expected to hold quantitatively at low and medium particle concentrations, if the particles are not strongly interacting., Comment: (18 pages, 16 figures, published version)

We study the adsorption and desorption kinetics of interacting particles moving on a one-dimensional lattice. Confinement is introduced by limiting the number of particles on a lattice site. Adsorption and desorption are found to proceed at different rates, and are strongly influenced by the concentration-dependent transport diffusion. Analytical solutions for the transport and self-diffusion are given for systems of length 1 and 2 and for a zero-range process. In the last situation the self- and transport diffusion can be calculated analytically for any length., Comment: Published in EPJ ST volume "Brownian Motion in Confined Geometries"

A parabolic quantum dot (QD) as realized by biasing nanostructured gates on bilayer graphene is investigated in the presence of electron-electron interaction. The energy spectrum and the phase diagram reveal unexpected transitions as function of a magnetic field. For example, in contrast to semiconductor QDs, we find a novel valley transition rather than only the usual singlet-triplet transition in the ground state of the interacting system. The origin of these new features can be traced to the valley degree of freedom in bilayer graphene. These transitions have important consequences for cyclotron resonance experiments., Comment: 5 pages, 5 figures, to appear in Phys. Rev. B

We evaluate the self-diffusion and transport diffusion of interacting particles in a discrete geometry consisting of a linear chain of cavities, with interactions within a cavity described by a free-energy function. Exact analytical expressions are obtained in the absence of correlations, showing that the self-diffusion can exceed the transport diffusion if the free-energy function is concave. The effect of correlations is elucidated by comparison with numerical results. Quantitative agreement is obtained with recent experimental data for diffusion in a nanoporous zeolitic imidazolate framework material, ZIF-8., Comment: 5 pages main text (3 figures); 9 pages supplemental material (2 figures). (minor changes, published version)

In this paper, several nanodevices which realize basic single heavy hole qubit operations are proposed and supported by time dependent self consistent Poisson-Schr\"{o}dinger calculations using a four band heavy hole-light hole model. In particular we propose a set of nanodevices which can act as Pauli X, Y, Z quantum gates and as a gate that acts similar as a Hadamard gate (i.e. it creates a balanced superposition of basis states but with an additional phase factor) on the heavy hole spin qubit. We also present the design and simulation of a gated semiconductor nanodevice which can realize an arbitrary sequence of all these proposed single quantum logic gates. The proposed devices exploit the self-focusing effect of the hole wave function which allows for guiding the hole along a given path in the form of a stable soliton-like wave packet. Thanks to the presence of the Dresselhaus spin orbit coupling, the motion of the hole along a certain direction is equivalent to the application of an effective magnetic field which induces in turn a coherent rotation of the heavy hole spin. The hole motion and consequently the quantum logic operation is initialized only by weak static voltages applied to the electrodes which cover the nanodevice. The proposed gates allow for an all electric and ultrafast (tens of picoseconds) heavy hole spin manipulation and give the possibility to implement a scalable architecture of heavy hole spin qubits for quantum computation applications., Comment: 13 pages, 9 figures

A novel spintronic nanodevice is proposed that is capable to manipulate the single heavy hole spin state in a coherent manner. It can act as a single quantum logic gate. The heavy hole spin transformations are realized by transporting the hole around closed loops defined by metal gates deposited on top of the nanodevice. The device exploits Dresselhaus spin orbit interaction which translates the spatial motion of the hole into a rotation of the spin. The proposed quantum gate operates on sub nanosecond time scales and requires only the application of a weak static voltage which allows for addressing heavy hole spin qubit individually. Our results are supported by quantum mechanical time dependent calculations within the four band Luttinger Kohn model.

We present a tight-binding investigation of strained bilayer graphene within linear elasticity theory, focusing on the different environments experienced by the A and B carbon atoms of the different sublattices. We find that the inequivalence of the A and B atoms is enhanced by the application of perpendicular strain $\epsilon_{zz}$, which provides a physical mechanism for opening a band gap, most effectively obtained when pulling the two graphene layers apart. In addition, perpendicular strain introduces electron-hole asymmetry and can result in linear electronic dispersion near the K-point. When applying lateral strain to one layer and keeping the other layer fixed, we find the opening of an indirect band gap for small deformations. Our findings suggest experimental means for strain-engineered band gaps in bilayer graphene.

Using an exact diagonalization approach we show that one- and two-electron InAs quantum dots exhibit avoided crossing in the energy spectra that are induced by the spin-orbit coupling in the presence of an in-plane external magnetic field. The width of the avoided crossings depends strongly on the orientation of the magnetic field which reveals the intrinsic anisotropy of the spin-orbit coupling interactions. We find that for specific orientations of the magnetic field avoided crossings vanish. Value of this orientation can be used to extract the ratio of the strength of Rashba and Dresselhaus interactions. The spin-orbit anisotropy effects for various geometries and orientations of the confinement potential are discussed. Our analysis explains the physics behind the recent measurements performed on a gated self-assembled quantum dot [S. Takahashi et al. Phys. Rev. Lett. 104, 246801 (2010)]., Comment: Corrected according to referees comments

The vibrational properties of graphene fluoride and graphane are studied using ab initio calculations. We find that both sp3 bonded derivatives of graphene have different phonon dispersion relations and phonon density of states as expected from the different masses associated with the attached atoms fluorine and hydrogen, respectively. These differences manifest themselves in the predicted temperature behavior of the constant-volume specific heat of both compounds., Comment: 3 pages, 3 figures, submitted

Different stoichiometric configurations of graphane and graphene fluoride are investigated within density functional theory. Their structural and electronic properties are compared, and we indicate the similarities and differences among the various configurations. Large differences between graphane and graphene fluoride are found that are caused by the presence of charges on the fluorine atoms. A new configuration that is more stable than the boat configuration is predicted for graphene fluoride. We also perform GW calculations for the electronic band gap of both graphene derivatives. These band gaps and also the calculated Young's moduli are at variance with available experimental data. This might indicate that the experimental samples contain a large number of defects or are only partially covered with H or F., Comment: 6 pages, 3 figures, submitted to PRB

Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of hydrogenation at the interfaces between the two materials. When both zigzag interfaces are fully hydrogenated, the superlattice behaves like a freestanding zigzag graphene nanoribbon, and the magnetic ground state is antiferromagnetic. When one of the interfaces is half hydrogenated, the magnetic ground state becomes ferromagnetic, and the system is very close to being a half metal with possible spintronics applications whereas the magnetic ground state of the superlattice with both interfaces half hydrogenated is again antiferromagnetic. In this last case, both edges of the graphane nanoribbon also contribute to the total magnetization of the system. All the spin-polarized ground states are semiconducting, independent of the degree of hydrogenation of the interfaces. The ab initio results are supplemented by a simple tight-binding analysis that captures the main qualitative features. Our ab initio results show that patterned hydrogenation of graphene is a promising way to obtain stable graphene nanoribbons with interesting technological applications., Comment: Minor changes

A Green functions approach is used to study superconductivity in nanofilms and nanowires. We show that the superconducting condensate results from the multimodal entanglement, or internal Josephson coupling, of the subcondensates associated with the manifold of Fermi surface subparts resulting from size-quantisation. This entanglement is of critical importance in these systems, since without it superconductivity would be extremely weak, if not completely negligible. Further, the multimodal character of the condensate generally results in multigap superconductivity, with great quantitative consequence for the value of the critical parameters. Our approach suggests that these are universal characteristics of confined superconductors., Comment: 4 pages, 3 figures

The effect of different stacking order of graphene multilayers on the electric field induced band gap is investigated. We considered a positively charged top and a negatively charged back gate in order to independently tune the band gap and the Fermi energy of three and four layer graphene systems. A tight-binding approach within a self-consistent Hartree approximation is used to calculate the induced charges on the different graphene layers. We found that the gap for trilayer graphene with the ABC stacking is much larger than the corresponding gap for the ABA trilayer. Also we predict that for four layers of graphene the energy gap strongly depends on the choice of stacking, and we found that the gap for the different types of stacking is much larger as compared to the case of Bernal stacking. Trigonal warping changes the size of the induced electronic gap by approximately 30% for intermediate and large values of the induced electron density.

The ground states of few electrons confined in two vertically coupled quantum rings in the presence of an external magnetic field are studied systematically within the current spin-density functional theory. Electron-electron interactions combined with inter-ring tunneling affects the electronic structure and the persistent current. For small values of the external magnetic field, we recover the zero magnetic field molecular quantum ring ground state configurations. Increasing the magnetic field many angular momentum, spin, and iso-spin transitions are predicted to occur in the ground state. We show that these transitions follow certain rules, which are governed by the parity of the number of electrons, the single particle picture, the Hund's rules and many-body effects., Comment: accepted for publication in Journal of Applied Physics (in press)

The persistent current in two vertically coupled quantum rings containing few electrons is studied. We find that the Coulomb interaction between the rings in the absence of tunneling affects the persistent current in each ring and the ground state configurations. Quantum tunneling between the rings alters significantly the ground state and the persistent current in the system., Comment: accepted for publication in Phys. Rev. B

We have performed a first-principles density functional theory investigation of the penetration of helium atoms through a graphene monolayer with defects. The relaxation of the graphene layer caused by the incoming helium atoms does not have a strong influence on the height of the energy barriers for penetration. For defective graphene layers, the penetration barriers decrease exponentially with the size of the defects but they are still sufficiently high that very large defects are needed to make the graphene sheet permeable for small atoms and molecules. This makes graphene a very promising material for the construction of nanocages and nanomembranes., Comment: 4 pages, 4 figures, submitted to Applied Physics Letters

We introduce a modified version of the Hirshfeld charge analysis method and demonstrate its accurateness by calculating the charge transfer between the paramagnetic molecule NO2 and graphene. The charge transfer between paramagnetic molecules and a graphene layer as calculated with ab initio methods can crucially depend on the size of the supercell used in the calculation. This has important consequences for adsorption studies involving paramagnetic molecules such as NO2 physisorbed on graphene or on carbon nanotubes., Comment: 4 pages, 4 figures, submitted to Applied Physics Letters

Motivated by the recent realization of graphene sensors to detect individual gas molecules, we investigate the adsorption of H2O, NH3, CO, NO2, and NO on a graphene substrate using first-principles calculations. The optimal adsorption position and orientation of these molecules on the graphene surface is determined and the adsorption energies are calculated. Molecular doping, i.e. charge transfer between the molecules and the graphene surface, is discussed in light of the density of states and the molecular orbitals of the adsorbates. The efficiency of doping of the different molecules is determined and the influence of their magnetic moment is discussed., Comment: 6 pages, 6 figures

We study the evolution with magnetic field of the single-particle energy levels high up in the energy spectrum of one dot as probed by the ground state of the adjacent dot in a weakly coupled vertical quantum dot molecule. We find that the observed spectrum is generally well accounted for by the calculated spectrum for a two-dimensional elliptical parabolic confining potential, except in several regions where two or more single-particle levels approach each other. We focus on two two-level crossing regions which show unexpected anti-crossing behavior and contrasting current dependences. Within a simple coherent level mixing picture, we can model the current carried through the coupled states of the probed dot provided the intrinsic variation with magnetic field of the current through the states (as if they were uncoupled) is accounted for by an appropriate interpolation scheme., Comment: 4 pages, 4 figures, accepted for publication in Physica E in MSS 13 conference proceedings

Optical transitions in coupled InAs/InP self-assembled quantum wires are studied within the single-band effective mass approximation including effects due to strain. Both vertically and horizontally coupled quantum wires are investigated and the ground state, excited states and the photoluminescence peak energies are calculated. Where possible we compare with available photo-luminescence data from which it was possible to determine the height of the quantum wires. An anti-crossing of the energy of excited states is found for vertically coupled wires signaling a change of symmetry of the exciton wavefunction. This crossing is the signature of two different coupling regimes., Comment: 8 pages, 8 figures. To appear in Physical Review B

The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of the coupled rings are analyzed. For small ring radius, our results recover those of coupled quantum dots. For intermediate and large ring radius, new phases are found showing the formation of new diatomic artificial ring molecules. Our results also show that the tunneling induced phase transitions in the coupled rings occur at much smaller tunneling energy as compared to those for coupled quantum dot systems., Comment: 10 pages, 6 figures

The magnetic field dependence of the excitonic states in unstrained GaAs/AlGaAs quantum dots is investigated theoretically and experimentally. The diamagnetic shift for the ground and the excited states are studied in magnetic fields of varying orientation. In the theoretical study, calculations are performed within the single band effective mass approximation, including band nonparabolicity, the full experimental three-dimensional dot shape and the electron-hole Coulomb interaction. These calculations are compared with the experimental results for both the ground and the excited states in fields up to 50 Tesla. Good agreement is found between theory and experiment., Comment: 9 pages, 9 figures. To appear in Physical Review B

A binary system of classical charged particles interacting through a dipole repulsive potential and confined in a two-dimensional hardwall trap is studied by Brownian dynamics simulations. We found that the presence of small particles \emph{stabilizes} the angular order of the system as a consequence of radial fluctuations of the small particles. There is an optimum in the increased rigidity of the cluster as function of the number of small particles. The small (i.e. defect) particles melt at a lower temperature compared to the big particles and exhibit a \emph{reentrant} behavior in its radial order that is induced by the intershell rotation of the big particles., Comment: 7 pages, 3 figures

The exciton ground state and excited state energies are calculated for a model system of an infinitely long cylindrical wire. The effective Coulomb potential between the electron and the hole is studied as function of the wire radius. Within the adiabatic approximation, we obtain `exact' numerical results for the effective exciton potential and the lowest exciton energy levels which are fitted to simple analytical expressions. Furthermore, we investigated the influence of a magnetic field parallel to the nanowire on the effective potential and the exciton energy., Comment: 9 pages, 9 figures. Submitted for publication to PRB. Figures must be downloaded seperately

We study the Stark effect for an exciton confined in a pair of vertically coupled quantum dots. A single-band approximation for the hole and a parabolic lateral confinement potential are adopted which allows for the separation of the lateral center-of-mass motion and consequently for an exact numerical solution of the Schr\"odinger equation. We show that for intermediate tunnel coupling the external electric field leads to the dissociation of the exciton via an avoided crossing of bright and dark exciton energy levels which results in an atypical form of the Stark shift. The electric-field-induced dissociation of the negative trion is studied using the approximation of frozen lateral degrees of freedom. It is shown that in a symmetric system of coupled dots the trion is more stable against dissociation than the exciton. For an asymmetric system of coupled dots the trion dissociation is accompanied by a positive curvature of the recombination energy line as a function of the electric field., Comment: PRB - in print

We present a numerical study of the effect of the repulsive logarithmic inter-particle interaction on the ground state configuration and the frequency spectrum of a confined classical two-dimensional cluster containing a finite number of particles. In the case of a hard wall confinement all particles form one ring situated at the boundary of the potential. For a general r^n confinement potential, also inner rings can form and we find that all frequencies lie below the frequency of a particular mode, namely the breathing-like mode. An interesting situation arises for the parabolic confined system(i.e. n=2). In this case the frequency of the breathing mode is independent of the number of particles leading to an upper bound for all frequencies. All results can be understood from Earnshaw's theorem in two dimensions. In order to check the sensitivity of these results, the spectrum of vortices in a type II superconductor which, in the limit of large penetration depths, interact through a logarithmic potential, is investigated., Comment: 11 pages, 6 figures

The groundstate properties of an exciton in a self-assembled quantum disk are calculated in the presence of a perpendicular magnetic field. For sufficient wide and thin dots, the strain field leads to a confinement of the heavy hole within the dot and the system is type I, while the light hole is confined outside the dot and the system is type II. However, with increasing disk thickness, the strain induces a transition of the heavy hole from inside the disk towards the radial boundary outside the disk. For the exciton, we predict a heavy-hole to light-hole transition as a function of the disk thickness, i.e. forming a "ring-like" hole wavefunction. There is a range of parameters (radius and height of the disk) for which a magnetic field can induce such a heavy to light hole transition. The diamagnetic shift was compared with results from magneto-photoluminescence experiments, where we found an appreciable discrepancy. The origin of this discrepancy was investigated by varying the disk parameters, the valence band offset, and the effective masses., Comment: 8 pages, 8 figures

The configurational and melting properties of large two-dimensional clusters of charged classical particles interacting with each other via the Coulomb potential are investigated through the Monte Carlo simulation technique. The particles are confined by a harmonic potential. For a large number of particles in the cluster (N>150) the configuration is determined by two competing effects, namely in the center a hexagonal lattice is formed, which is the groundstate for an infinite 2D system, and the confinement which imposes its circular symmetry on the outer edge. As a result a hexagonal Wigner lattice is formed in the central area while at the border of the cluster the particles are arranged in rings. In the transition region defects appear as dislocations and disclinations at the six corners of the hexagonal-shaped inner domain. Many different arrangements and type of defects are possible as metastable configurations with a slightly higher energy. The particles motion is found to be strongly related to the topological structure. Our results clearly show that the melting of the clusters starts near the geometry induced defects, and that three different melting temperatures can be defined corresponding to the melting of different regions in the cluster., Comment: 7 pages, 11 figures, submitted to Phys. Rev. E

The properties of an exciton in a type II quantum dot are studied under the influence of a perpendicular applied magnetic field. The dot is modelled by a quantum disk with radius $R$, thickness $d$ and the electron is confined in the disk, whereas the hole is located in the barrier. The exciton energy and wavefunctions are calculated using a Hartree-Fock mesh method. We distinguish two different regimes, namely $d<<2R$ (the hole is located at the radial boundary of the disk) and $d>>2R$ (the hole is located above and below the disk), for which angular momentum $(l)$ transitions are predicted with increasing magnetic field. We also considered a system of two vertically coupled dots where now an extra parameter is introduced, namely the interdot distance $d_{z}$. For each $l_{h}$ and for a sufficient large magnetic field, the ground state becomes spontaneous symmetry broken in which the electron and the hole move towards one of the dots. This transition is induced by the Coulomb interaction and leads to a magnetic field induced dipole moment. No such symmetry broken ground states are found for a single dot (and for three vertically coupled symmetric quantum disks). For a system of two vertically coupled truncated cones, which is asymmetric from the start, we still find angular momentum transitions. For a symmetric system of three vertically coupled quantum disks, the system resembles for small $d_{z}$ the pillar-like regime of a single dot, where the hole tends to stay at the radial boundary, which induces angular momentum transitions with increasing magnetic field. For larger $d_{z}$ the hole can sit between the disks and the $l_{h}=0$ state remains the groundstate for the whole $B$-region., Comment: 11 pages, 16 figures

We studied the exciton energy in a type II quantum disk as a function of the magnetic field, disk radius R and height d. We found angular momentum transitions for dots with d >> 2R. Application of an electric field perpendicular to the disk showed a non-linear Stark shift. In the case of three vertically coupled dots angular momentum transistions were found for small interdot distances which disappeared with increasing interdot distance., Comment: 3 pages, 5 figures, proceedings of OECS 7 (Optics and Excitons in Confined Systems, Montpellier (France), 3-7 september 2001)

Structural and static properties of a classical two-dimensional (2D) system consisting of a finite number of charged particles which are laterally confined by a parabolic potential are investigated by Monte Carlo (MC) simulations and the Newton optimization technique. This system is the classical analog of the well-known quantum dot problem. The energies and configurations of the ground and all metastable states are obtained. In order to investigate the barriers and the transitions between the ground and all metastable states we first locate the saddle points between them, then by walking downhill from the saddle point to the different minima, we find the path in configurational space from the ground state to the metastable states, from which the geometric properties of the energy landscape are obtained. The sensitivity of the ground-state configuration on the functional form of the inter-particle interaction and on the confinement potential is also investigated.

We study an exciton in a type II quantum dot, where the electron is confined in the dot, but the hole is located in the barrier material. The exciton properties are studied as a function of a perpendicular magnetic field using a Hartree-fock mesh calculation. Our model system consists of a planar quantum disk. Angular momentum (l) transitions are predicted with increasing magnetic field. We also study the transition from a type I to a type II quantum dot which is induced by changing the confinement potential of the hole. For sufficiently large magnetic fields a re-entrant behaviour is found from $l_{h}=0$ to $l_{h}\neq 0$ and back to $l_{h}=0$, which results in a transition from type II to type I., Comment: 6 pages, 12 figures