National Institute Of Materials Physics - Romania

We propose an algorithm for determining the zeros of the electric conductivity in large molecular nanonstructures such as graphene sheets. To this end, we employ the inverse graph method, whereby non-zeros of the Green's functions are represented graphically by a segment connecting two atomic sites, to visually signal the existence of a conductance zero as a line that is missing. In rectangular graphene structures the topological properties of the inverse graph determine the existence of two types of Green's function zeros that correspond to absolute conductance cancellations with distinct behavior in the presence of external disorder. We discuss these findings and their potential applications in some particular cases.

The Ni49+xMn32-2xGa19+x (x = 0; 2) Heusler ferromagnetic shape memory alloys were prepared using spark plasma sintering using raw flake-type powders obtained by soft grinding melt-spun ribbons. Samples were characterized using x-ray diffraction, electron microscopy, thermal analysis, and bending tests. Although the properties of ribbons and corresponding powders show similar properties' tendencies, they are opposite in the bulk sintered alloys when compared with precursor powders. Namely, Ni49Mn32Ga19 bulk shows a higher enthalpy (5.8 J g-1), an increased martensitic transformation (MT) temperature (by 9 K), and a reduced hysteresis span (5 K). Conversely, for the Ni51Mn28Ga21 sintered sample, a lower enthalpy (2 J g-1), a significant decrease (by 40 K) in the MT starting temperature, and a broadening of the hysteresis range (26 K) were observed. This difference is analyzed versus specific features of the microstructure. Moreover, the activation energy and the pre-exponential factor of the MT, extracted through kinetic analysis within two non-isothermal models, Kissinger and Friedman, complement and sustain these findings. Fractography details of the sintered samples are discussed in relation to the stress-strain curves from the bending tests. The Ni49Mn32Ga19 bulk sample exhibits a higher bending strength (260 MPa) and a lower strain (0.55%) than the Ni51Mn28Ga21 sample (177 MPa and 0.61%). The observed dependence of functional characteristics on preparation enables the possibility of property control required for various applications and suggests that the proposed route is promising in this regard for further investigations.

We investigate the second-order Floquet topological (SOFT) phase transitions, from the perspective of spatial symmetries. In this respect, we consider a generic honeycomb lattice Floquet topological insulator (FTI), realized by circularly polarized light irradiation, in the presence of spin-orbit coupling (Kane-Mele model). We find that our studied FTI presents chiral symmetry on a preferential direction in Fourier space, the same property that protects the topological phases in the Su-Schrieffer-Heeger (SSH) model. Thus we were allowed to characterize the SOFT phases in terms of mirror-graded winding numbers (Zak phase). Moreover, our model exhibits C2 and C3 symmetry in Fourier space, a property which lead us to investigate two finite structures having the aforementioned symmetries, namely, rhombic and triangular shapes. Indeed, we find that both of them undergo SOFT phase transitions, characterized by the appearance of 0D corner states symmetrically localized over the whole sheet. Finally, we investigate the C2 and C3 symmetry breaking. Interestingly, we reveal that the corner states are not destroyed, but localize at preferential corners instead, giving rise to a corner polarization.

We model a change of the spin configuration in a two-dimensional square array, or a lateral superlattice, of quantum rings in an external perpendicular homogeneous magnetic field. The electron system is placed in a circular cylindrical far-infrared photon cavity with a single circularly symmetric photon mode. Our numerical results reveal that the spin ordering of the two-dimensional electron gas in each quantum ring can be influenced or controlled by the electron-photon coupling strength and the energy of the photons. The Coulomb interaction between the electrons is described by a spin-density functional approach, but the para- and diamagnetic electron-photon interactions are modeled via a configuration interaction formalism in a truncated many-body Fock-space, which is updated in each iteration step of the density functional approach. In the absence of external electromagnetic pulses this reordering of the spin configuration is replicated in the orbital magnetization of the rings. The change in the spin configuration can be suppressed by a strong electron-photon interaction. In addition, fluctuations in the spin configuration are found in dynamical calculations, where the system is excited by a time-dependent coupling scheme to a cylindrical cavity mode for emphasizing the diamagnetic electron-photon interaction not leading to simple electrical dipole oscillations. The diamagnetic interaction is enhanced by the rotational electric field of the particular cavity mode.

We theoretically study the 2D Su-Schrieffer-Heeger model in the context of Floquet topological insulators (FTIs). FTIs are systems which undergo topological phase transitions, governed by Chern numbers, as a result of time reversal symmetry (TRS) breaking by a time periodic process. In our proposed model, the condition of TRS breaking is achieved by circularly polarized light irradiation. We analytically show that TRS breaking is forbidden in the absence of second order neighbors hopping. In the absence of light irradiation, we identify a symmetry-protected degeneracy and prove the appearance of a flat band along a specific direction in the momentum space. Furthermore, we employ a novel method to show that the four unit cell atoms, in the absence of irradiation, can be interpreted as conserved spin states. With the breaking of TRS via light irradiation, these spin states are no longer conserved, leading to the emergence of chiral edge states. We also show how the interplay between the TRS breaking and dimerization leads to some complex topological phase transitions. The validity of our findings is substantiated through Chern numbers, spectral properties, localization of chiral edge states and simulations of quantum Hall transport. Our model is suitable not only for condensed matter (materials), but also for cold gases trapped in optical lattices or topolectrical circuits.

We employ a "real-time" excitation scheme to calculate the excitation spectra of a two-dimensional electron system in a square array of quantum dots placed in a circular cylindrical far-infrared photon cavity subjected to a perpendicular homogeneous external magnetic field. The Coulomb interaction of the electrons is handled via spin density functional theory and the para- and the diamagnetic parts of the electron-photon coupling are updated according to a configuration interaction method in each iteration of the density functional calculation. The results show that an excitation scheme built on using the symmetry of the lateral square superlattice of the dots and the cylindrical cavity produces both para- and diamagnetic resonance peaks with oscillator strengths that can be steered by the excitation pulse parameters. The excitation method breaks the conditions for the generalized Kohn theorem and allows for insight into the subband structure of the electron system and can be used both inside and outside the linear response regime.

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