National Institute Of Materials Physics - Romania

Ca- and Cu-decorated TiO2 microparticles are titanium dioxide nanoparticles that have been decorated with calcium and copper ions. TiO2, CaO, and CuO are low-cost, non-toxic, and non-hazardous materials. The aim of the present study was the physicochemical characterization of Ca- and Cu-decorated TiO2 microparticles and the evaluation of their antimicrobial activity. Thus, Ca2+ and Cu2+ species were incorporated onto TiO2 surfaces by a two-step wet method. The obtained TiO2-CaO-CuO composites were characterized by several experimental techniques. The electronic structure and charge properties of the composites were investigated by density functional theory calculations. Furthermore, the composites were successfully tested for inhibitory effects on Staphylococcus aureus, Pseudomonas aeruginosa, Escherichia coli, and Candida albicans standard strains. The zeta potential data indicate that the physiological condition of investigated microbial strains was strongly affected in presence of a dispersion of 10 mu g/L of composites in a saline phosphate buffer also, the recorded SEM images show a damaged microbial cell surface in the presence of composites.

We model the equilibrium properties of a two-dimensional electron gas in a square lateral superlattice of quantum dots in a GaAs heterostructure subject to an external homogeneous perpendicular magnetic field and a far-infrared circular cylindrical photon cavity with one quantized mode, the TE011 mode. In a truncated linear basis constructed by a tensor product of the single-electron states of the noninteracting system and the eigenstates of the photon number operator, a local spin density approximation of density functional theory is used to compute the electron-photon states of the two-dimensional electron gas in the cavity. The common spatial symmetry of the vector fields for the external magnetic field and the cavity photon field in the long wavelength approximation enhances higher order magnetic single- and multiphoton processes for both the para- and the diamagnetic electron-photon interactions. The electron-photon coupling introduces explicit photon replicas into the band structure and all subbands gain a photon content, constant for each subband, that can deviate from an integer value as the coupling is increased or the photon energy is varied. The subbands show a complex Rabi anticrossing behavior when the photon energy and the coupling bring subbands into resonances. The complicated energy subband structure leads to photon density variations in reciprocal space when resonances occur in the spectrum. The electron-photon coupling polarizes the charge density and tends to reduce the Coulomb exchange effects as the coupling strength increases.

We investigate the transport and energy spectrum properties of a three-dimensional high-order topological structure formed by stacking two-dimensional square diatomic Chern insulator lattices. Electron-hole symmetry and the energy spectrum degeneracy at individual points in the semimetallic phase are proven to be due to chiral and antiunitary symmetries in the periodic system. Additionally, we explore the influence of boundary conditions in a slab system with varying surface atom connectivity, and we demonstrate analytically the presence of zero-energy surface states in specific configurations. Moreover, we describe the emergence of two chiral hinge states driven by a perpendicular phase in the nanowire geometry. Next, the quantum Hall resistance is computed in the cross-configuration of a four-lead device. In this paper, we demonstrate that the trajectories of hinge states, determined by the number of layers in parallelepiped finite structure, give rise to fractional Hall plateaus.

Quantum electrodynamical density functional theory is applied to obtain the electronic density, spin polarization, as well as orbital and spin magnetizations of square periodic arrays of quantum dots or antidots subjected to the influence of a far-infrared cavity photon field. A gradient-based exchange-correlation functional adapted to a 2D electron gas in a transverse homogeneous magnetic field is used in the theoretical framework and calculations. The obtained results predict a non-trivial effect of the cavity field on the electron distribution in the unit cell of the superlattice, as well as on the orbital and spin magnetizations. The number of electrons per unit cell of the superlattice is shown to play a crucial role in the modification of the magnetization via the electron-photon coupling. The calculations show that cavity photons strengthen the diamagnetic effect in the quantum dot structure, while they weaken the paramagnetic effect in the antidot structure. As the number of electrons per unit cell of the lattice increases, the electron-photon interaction reduces the exchange forces that will otherwise promote strong spin splitting for both the dot and the antidot arrays. Electronic density, spin polarization, as well as orbital and spin magnetizations of square periodic arrays of quantum dots or antidots subjected to the influence of a far-infrared cavity photon field are obtained using quantum electrodynamical density functional theory adapted to a 2D electron gas in a transverse homogeneous magnetic field. image

Quantum electrodynamical density functional theory is applied to obtain the electronic density, spin polarization, as well as orbital and spin magnetizations of square periodic arrays of quantum dots or antidots subjected to the influence of a far-infrared cavity photon field. A gradient-based exchange-correlation functional adapted to a 2D electron gas in a transverse homogeneous magnetic field is used in the theoretical framework and calculations. The obtained results predict a non-trivial effect of the cavity field on the electron distribution in the unit cell of the superlattice, as well as on the orbital and spin magnetizations. The number of electrons per unit cell of the superlattice is shown to play a crucial role in the modification of the magnetization via the electron-photon coupling. The calculations show that cavity photons strengthen the diamagnetic effect in the quantum dot structure, while they weaken the paramagnetic effect in the antidot structure. As the number of electrons per unit cell of the lattice increases, the electron-photon interaction reduces the exchange forces that will otherwise promote strong spin splitting for both the dot and the antidot arrays. Electronic density, spin polarization, as well as orbital and spin magnetizations of square periodic arrays of quantum dots or antidots subjected to the influence of a far-infrared cavity photon field are obtained using quantum electrodynamical density functional theory adapted to a 2D electron gas in a transverse homogeneous magnetic field. image

Using the master equation approach, we look for fingerprints of the interaction between the localized spin S of a nanomagnet coupled to spin-polarized leads and its quantized vibrational modes. We find that the stationary and transient currents are sensitive to vibron-assisted transitions of the molecular spin on both sides of the anisotropy barrier. Such transitions are associated with vibron-dressed states and triggered under resonant conditions. Transport calculations are presented for two antiparallel configurations of the spin-polarized electrodes. In the first configuration, and far from a resonance point, a blockade is imposed on both the electronic and molecular spins via their exchange interaction. When sweeping the magnetic field through resonance, the spin-vibron interaction removes this blockade and allows the indirect reading of resonant transitions as the molecular spin climbs the left side of the anisotropy barrier. In the second configuration, the anisotropy barrier is overcome but the vibron-assisted transitions on the right side of the anisotropy barrier "delocalize" the molecular spin and do not allow the complete current-induced magnetic switching -S & RARR; S. In both configurations, the stationary current increases on resonance, due to additional transport channels triggered by the spin-vibron coupling. Therefore, the switching of the spin-vibron coupling could be detected in future transport experiments.

Recent experiments demonstrated that single-particle quantum walks can reveal the topological properties of single-particle states. Here, we generalize this picture to the many-body realm by focusing on multiparticle quantum walks of strongly interacting fermions. After injecting N particles with multiple flavors in the interacting SU(N) Su-Schrieffer-Heeger chain, their multiparticle continuous-time quantum walk is monitored by a variety of methods. We find that the many-body Berry phase in the N-body part of the spectrum signals a topological transition upon varying the dimerization, similarly to the single-particle case. This topological transition is captured by the single- and many-body mean chiral displacement during the quantum walk and remains present for strong interaction as well as for moderate disorder. Our predictions are well within experimental reach for cold atomic gases and can be used to detect the topological properties of many-body excitations through dynamical probes.

In our work, the kinetics of martensitic transformations and the influence of thermal treatments on martensitic transformations, as well as the related magnetic properties of the Ni49Mn32Ga19 ferromagnetic shape memory melt-spun ribbons, have been investigated. Thermal treatments at 673 K for 1, 4 and 8 h can be considered an instrument for fine-tuning the performance parameters of alloys. One-hour thermal treatments promote an improvement in the crystallinity of these otherwise highly textured ribbons, reducing internal defects and stress induced by the melt-spinning technique. Longer thermal treatments induce an important magnetization rise concomitantly with a slight and continuous increase in martensitic temperatures and transformation enthalpy. The activation energy, evaluated from differential scanning calorimeter experimental data with a Friedman model, significantly increases after thermal treatments as a result of the multi-phase coexistence and stabilization of the non-modulated martensitic phase, which increases the reverse martensitic transformation hindrance.

The p-n junctions are the building blocks of nowadays electronic devices. The n- or p-type conductivity is obtained in classic semiconductors, like Si, by doping with atoms acting as donors or acceptors, respectively. Doping was used in ferroelectrics to influence the transition temperature, magnitude of some physical properties, but not necessarily conduction type. Therefore, comprehensive studies to obtain true ferroelectric p-n junctions by controlled doping are missing. Recently, it has been shown that Pb(Zr0.2Ti0.8)O-3 films doped with & AP;1% atomic Nb (n-type doping) or Fe (p-type doping) have different orientations of polarization in the as-grown state. Knowing that polarization orientation depends on doping type, the next step is to build ferroelectric p-n homojunctions and to study their properties in relation to ferroelectric polarization. p-n and n-p structures were grown for this purpose by successive deposition of Nb-doped and Fe-doped Pb(Zr,Ti)O-3 layers with different thicknesses. We find that these p-n homojunctions are ferroelectric, but the magnitude of the polarization and coercive field, as well as the dominant polarization orientation in the as-grown state, depend on the conduction type of the first grown layer. The I-V characteristics are quasi-linear, although the interfaces with the electrodes behaves as Schottky contacts. The resistance extracted from the I-V characteristics displays an exponential dependence on temperature, with an activation energy in the range of 0.14-0.17 eV. These results are explained assuming that the total current in the junction is the total of electron and hole injections at the electrode interfaces. It is shown that for relatively low doping concentrations, the current density contains a dominant term with a linear voltage dependence and an exponential temperature dependence, as observed experimentally, and a secondary (correction) term that is dependent on the free carrier density and can induce non-linear voltage dependence when this density is significant.

In our work, the kinetics of martensitic transformations and the influence of thermal treatments on martensitic transformations, as well as the related magnetic properties of the Ni49Mn32Ga19 ferromagnetic shape memory melt-spun ribbons, have been investigated. Thermal treatments at 673 K for 1, 4 and 8 h can be considered an instrument for fine-tuning the performance parameters of alloys. One-hour thermal treatments promote an improvement in the crystallinity of these otherwise highly textured ribbons, reducing internal defects and stress induced by the melt-spinning technique. Longer thermal treatments induce an important magnetization rise concomitantly with a slight and continuous increase in martensitic temperatures and transformation enthalpy. The activation energy, evaluated from differential scanning calorimeter experimental data with a Friedman model, significantly increases after thermal treatments as a result of the multi-phase coexistence and stabilization of the non-modulated martensitic phase, which increases the reverse martensitic transformation hindrance.