ABSTRACT
Cluster molecular magnets prove their potential for applications in quantum technologies, encouraging studies of quantum entanglement in spin systems. In the paper we discuss quantum entanglement properties of pentamer cluster composed of spins S=1/2 forming a tetrahedron with additional spin in its center, with geometry reproducing the smallest nonplanar graph. We model the system with isotropic Heisenberg Hamiltonian including external magnetic field and use exact diagonalization approach to explore the ground-state phase diagram and thermodynamic properties within canonical ensemble formalism. We focus the interest on two-spin entanglement quantified by Wootters concurrence. For ground state, we find two states with total cluster spin equal to 3/2 exhibiting entanglement, occurring preferably for antiferromagnetic interactions. For finite temperatures, we predict the presence of magnetic-field-induced entanglement as well as temperature-induced entanglement.
ABSTRACT
We propose that the crystallinity of two-dimensional (2D) materials is a crucial factor for achieving highly effective work function (WF) modification. A crystalline 2D MoO3 monolayer enhances substrate WF up to 6.4 eV for thicknesses as low as 0.7 nm. Such a high WF makes 2D MoO3 a great candidate for tuning properties of anode materials and for the future design of organic electronic devices, where accurate evaluation of the WF is crucial. We provide a detailed investigation of WF of 2D α-MoO3 directly grown on highly ordered pyrolytic graphite, by means of Kelvin probe force microscopy (KPFM) and ultraviolet photoemission spectroscopy (UPS). This study underlines the importance of a controlled environment and the resulting crystallinity to achieve high WF in MoO3. UPS is proved to be suitable for determining higher WF attributed to 2D islands on a substrate with lower WF, yet only in particular cases of sufficient coverage. KPFM remains a method of choice for nanoscale investigations, especially when conducted under ultrahigh vacuum conditions. Our experimental results are supported by density functional theory calculations of electrostatic potential, which indicate that oxygen vacancies result in anisotropy of WF at the sides of the MoO3 monolayer. These novel insights into the electronic properties of 2D-MoO3 are promising for the design of electronic devices with high WF monolayer films, preserving the transparency and flexibility of the systems.
ABSTRACT
Recent experimental studies proved the presence of the triplet spin state in atomically precise heptauthrene nanostructure of nanographene type (composed of two interconnected triangles with zigzag edge). In the paper, we report the computational study predicting the possibility of controlling this spin state with an external in-plane electric field by causing the spin switching. We construct and discuss the ground state magnetic phase diagram involving S=1 (triplet) state, S=0 antiferromagnetic state and non-magnetic state and predict the switching possibility with the critical electric field of the order of 0.1 V/Å. We discuss the spin distribution across the nanostructure, finding its concentration along the longest zigzag edge. To model our system of interest, we use the mean-field Hubbard Hamiltonian, taking into account the in-plane external electric field as well as the in-plane magnetic field (in a form of the exchange field from the substrate). We also assess the effect of uniaxial strain on the magnetic phase diagram.
Subject(s)
Spin Trapping/methods , Computational Chemistry/methods , Computer Simulation , Electricity , Graphite/chemistry , Magnetic Fields , Magnetics , Models, Chemical , Nanostructures , Quantum Theory , Spin Labels/chemical synthesisABSTRACT
The paper presents a computational study of the magnetocaloric properties of the V12 polyoxovanadate molecular magnet. The description is restricted to low-temperature range (below approximately 100 K), where the magnetic properties of the system in question can be sufficiently modelled by considering a tetramer that consists of four vanadium ions with spins S=1/2. The discussion is focused on the magnetocaloric effect in the cryogenic range. The exact and numerical diagonalization of the corresponding Hamiltonian is used in order to construct the thermodynamic description within a version of the canonical ensemble. The thermodynamic quantities of interest, such as magnetic entropy, specific heat, entropy change under isothermal magnetization/demagnetization, temperature change under adiabatic magnetization/demagnetization, refrigerant capacity, and magnetic Grüneisen ratio, are calculated and discussed extensively. The importance of two quantum level crossings for the described properties is emphasized. The significant ranges of direct and inverse magnetocaloric effect are predicted. In particular, the maximized inverse magnetocaloric response is found for cryogenic temperatures.
ABSTRACT
We calculated the magnetocaloric properties of the molecular nanomagnet Cu5-NIPA, consisting of five spins S = 1 / 2 arranged in two corner-sharing triangles (hourglass-like structure without magnetic frustration). The thermodynamics of the system in question was described using the quantum Heisenberg model solved within the field ensemble (canonical ensemble) using exact numerical diagonalization. The dependence of the magnetic entropy and magnetic specific heat on the temperature and the external magnetic field was investigated. The isothermal entropy change for a wide range of initial and final magnetic fields was discussed. Due to plateau-like behavior of the isothermal entropy change as a function of the temperature, a high degree of tunability of magnetocaloric effect with the initial and final magnetic field was demonstrated.
ABSTRACT
In the paper a computational study of the electrocaloric effect is presented for a cubic nanocluster consisting of 8 sites. The system of interest is described by means of an extended Hubbard model in external electric field at half filling of the energy levels. The thermodynamic description is obtained within canonical ensemble formalism on the basis of exact numerical diagonalization of the system Hamiltonian. In particular, the entropy and the specific heat are determined as a function of temperature and external electric field. The electrocaloric effect is described quantitatively by isothermal entropy change. The behaviour of this quantity is thoroughly analysed as a function of extended Hubbard model parameters, temperature and electric field variation magnitude. The existence of direct and inverse electrocaloric effect is predicted for some range of model parameters. A high sensitivity to Hubbard model parameters is shown, what paves the way towards controlling and tuning the effect. A non-linear, quadratic dependence of isothermal entropy change on electric field variation magnitude is demonstrated. The potential for applications of electrocaloric effect in strongly correlated nanoclusters is shown.
ABSTRACT
The thermodynamics of a spin-1/2 magnetic multilayer system with antiferromagnetic interplanar couplings is studied using the pair approximation method. Special attention is paid to magnetocaloric properties, quantified by isothermal entropy change. The multilayer consists of two kinds of magnetic planes, one of which is diluted. The intraplanar couplings in both planes have arbitrary anisotropy ranging between Ising and isotropic Heisenberg interactions. The phase diagram related to the occurrence of magnetic compensation phenomenon is constructed and discussed. Then the isothermal entropy change is discussed as a function of interaction parameters, magnetic component concentration and external magnetic field amplitude. The ranges of normal and inverse magnetocaloric effect are found and related to the presence or absence of compensation.
ABSTRACT
A form of indirect Ruderman-Kittel-Kasuya-Yosida (RKKY)-like coupling between magnetic on-site impurities in armchair graphene nanoribbons is studied theoretically. The calculations are based on a tight-binding model for a finite nanoribbon system with periodic boundary conditions. A pronounced Friedel-oscillation-like dependence of the coupling magnitude on the impurity position within the nanoribbon resulting from quantum size effects is found and investigated. In particular, the distance dependence of coupling is analysed. For semiconducting nanoribbons, this dependence is exponential-like, resembling the Bloembergen-Rowland interaction. For metallic nanoribbons, interesting behaviour is found for finite length systems, in which zero-energy states make an important contribution to the interaction. In such situations, the coupling decay with distance can then be substantially slower.
ABSTRACT
A simple application of the Einstein model combined with an elastic description of the solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and elastic energy terms with a static character have been included to complete the description. Such an extension enables us to construct the complete thermodynamics. In particular, the model yields a practical equation of state and describes the thermal expansion coefficient as well as the isothermal compressibility of solids. The thermodynamic properties resulting from the Gibbs free-energy analysis have been calculated and are illustrated in figures. Some comparisons of the theoretical results with experimental data for solid argon have been made.
