We present calculations of the free energy, and hence the melting properties, of a simple tight-binding model for transition metals in the region of d-band filling near the middle of a d-series, the parameters of the model being designed to mimic molybdenum. The melting properties are calculated for pressures ranging from ambient to several Mbar. The model is intended to be the simplest possible tight-binding representation of the two basic parts of the energy: first, the pairwise repulsion due to Fermi exclusion; and second, the d-band bonding energy described in terms of an electronic density of states that depends on structure. In addition to the number of d-electrons, the model contains four parameters, which are adjusted to fit the pressure dependent d-band width and the zero-temperature pressure-volume relation of Mo. We show that the resulting model reproduces well the phonon dispersion relations of Mo in the body-centred-cubic structure, as well as the radial distribution function of the high-temperature solid and liquid given by earlier first-principles simulations. Our free-energy calculations start from the free energy of the liquid and solid phases of the purely repulsive pair-potential model, without d-band bonding. The free energy of the full tight-binding model is obtained from this by thermodynamic integration. The resulting melting properties of the model are quite close to those given by earlier first-principles work on Mo. An interpretation of these melting properties is provided by showing how they are related to those of the purely repulsive model.
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well d…
Type-I clathrates with a cage structure are known to be of importance for thermoelectric applications as the cage can be filled with a guest atom which leads to reduced thermal conductivity. Among the type-I clathrates, Si-based alloys are of relevance for high temperature application and most importantly because they are made of earth abundant elements. Dysprosium, Dy has been chosen as the guest atom because of its large mass and small size compared to divalent alkali metal ion. The Dy8Al16Si30, DAS, alloy has been synthesized by arc melting of pure elements followed by annealing at 780 K fo…
Charge density waves (CDWs) are symmetry-broken ground states that commonly occur in low-dimensional metals due to strong electron-electron and/or electron-phonon coupling. The non-equilibrium carrier distribution established via photodoping with femtosecond laser pulses readily quenches these ground states and induces an ultrafast insulator-to-metal phase transition. To date, CDW melting has been mainly investigated in the single-photon and tunneling regimes, while the intermediate multi-photon regime has received little attention. Here we excite one-dimensional indium wires with a CDW gap of…
Accurate orthogonal tight-binding Hamiltonians are constructed for ferromagnetic SrRuO$_3$ and the layered perovskite superconductor, Sr$_2$RuO$_4$ by fitting to all-electron full-potential local density band structures obtained by the linearized augmented planewave method. These Hamiltonians allow the band structure to be computed on very fine meshes in the Brillouin zone at low cost, and additionally have analytic band velocities, while retaining the accuracy of the full-potential electronic structure calculations. This greatly facilitates calculation of transport and superconducting paramet…
Thermal stability properties and the melting-like transition of Na_n, n=13-147, clusters are studied through microcanonical molecular dynamics simulations. The metallic bonding in the sodium clusters is mimicked by a many-body Gupta potential based on the second moment approximation of a tight-binding Hamiltonian. The characteristics of the solid-to-liquid transition in the sodium clusters are analyzed by calculating physical quantities like caloric curves, heat capacities, and root-mean-square bond length fluctuations using simulation times of several nanoseconds. Distinct melting mechanisms …
The density of states and chemical potential as functions of temperature and filling degree of energy band were calculated. It was shown the peculiarity of concentration and temperature behavior of chemical potential is stipulated by Fermi statistics in the system with bounded energy spectrum. The magnetic initial susceptibility temperature trend was calculated for the half filled energy band. The sharp susceptibility maximum was obtained at low temperature and the susceptibility approaching to null value at absolute zero temperature was shown. Such behavior is discussed in the connection with…
The structure and electronic properties of single Cu atoms, copper monolayers and thin copper films on the polar oxygen and zinc terminated surfaces of ZnO are studied using periodic density-functional calculations. We find that the binding energy of Cu atoms sensitively depends on how charge neutrality of the polar surfaces is achieved. Bonding is very strong if the surfaces are stabilized by an electronic mechanism which leads to partially filled surface bands. As soon as the surface bands are filled (either by partial Cu coverage, by coadsorbates, or by the formation of defects), the bindin…
Connecting a bulk material's microscopic defects to its macroscopic properties is an age-old problem in materials science. Long-range interactions between dislocations (line defects) are known to play a key role in how materials deform or melt, but we lack the tools to connect these dynamics to the macroscopic properties. We introduce time-resolved dark-field X-ray microscopy to directly visualize how dislocations move and interact over hundreds of micrometers, deep inside bulk aluminum. With real-time movies, we reveal the thermally-activated motion and interactions of dislocations that compr…
We present results of tight binding calculations demonstrating existence of degenerate electronic shells of Dirac Fermions in narrow, charge neutral graphene quantum rings. We predict removal of degeneracy with finite magnetic field. We show, using a combination of tight binding and configuration interaction methods, that by filling a graphene ring with additional electrons this carbon based structure with half-filled shell acquires a finite magnetic moment.
As it is known from visible light experiments, silicon under femtosecond pulse irradiation can undergo the so-called 'nonthermal melting' if the density of electrons excited from the valence to the conduction band overcomes a certain critical value. Such ultrafast transition is induced by strong changes in the atomic potential energy surface, which trigger atomic relocation. However, heating of a material due to the electron-phonon coupling can also lead to a phase transition, called 'thermal melting'. This thermal melting can occur even if the excited-electron density is much too low to induc…
When an electron is confined to a triangular atomic thick layer of graphene [1-5] with zig-zag edges, its energy spectrum collapses to a shell of degenerate states at the Fermi level (Dirac point) [6-9]. The degeneracy is proportional to the edge size and can be made macroscopic. This opens up the possibility to design a strongly correlated electronic system as a function of fractional filling of the zero-energy shell, in analogy to the fractional quantum Hall effect in a quasi-two-dimensional electron gas[10], but without the need for a high magnetic field. In this work we show that electroni…
We design from first principles a new type of two-dimensional metal-organic frameworks (MOFs) using phenalenyl-based ligands to exhibit a half-filled flat band of the kagome lattice, which is one of the lattice family that shows Lieb-Mielke-Tasaki's flat-band ferromagnetism. Among various MOFs, we find that $\textit{trans}$-Au-THTAP(trihydroxytriaminophenalenyl) has such an ideal band structure, where the Fermi energy is adjusted right at the flat band due to unpaired electrons of radical phenalenyl. The spin-orbit coupling opens a band gap giving a non-zero Chern number to the nearly flat ban…
Using all atom molecular dynamics (MD) simulations, we have studied the mechanical properties of ZnS/CdS core/shell nanowires. Our results show that the coating of a few atomic layer CdS shell on the ZnS nanowire leads to a significant change in the stiffness of the core/shell nanowires compared to the stiffness of pure ZnS nanowires. The binding energy between the core and shell region decreases due to the lattice mismatch at the core-shell interface. This reduction in binding energy plays an important role in determining the stiffness of a core/shell nanowire. We have also investigated the e…
Correlated insulators and superconductivity have been observed in "magic-angle" twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. While a momentum-space continuum model accurately describes these flat bands, interaction effects are more conveniently incorporated in tight-binding models. We have previously shown that no fully symmetric tight-binding model can be minimal, in the sense of capturing just the flat bands, so extended models are unavoidable. Here, we introduce a family of tight-binding models that capture the flat bands while simultaneousl…
The Peierls distortions in a two-dimensional electron-lattice system described by a Su-Schrieffer-Heeger type model extended to two-dimensions are numerically studied for a square lattice. The electronic band is just half-filled and the nesting vector is ($π/a$, $π/a$) with $a$ the lattice constant. In contrast to the previous understanding on the Peierls transition in two dimensions, the distortions which are determined so as to minimize the total energy of the system involve not only the Fourier component with the nesting wave vector but also many other components with wave vectors parallel …
Recent studies of single-walled carbon nanotubes (CNTs) in aqueous media have showed that water can significantly affect the tube mechanical properties. CNTs under hydrostatic compression can preserve their elastic properties up to large pressure values, while exhibiting exceptional resistance to mechanical loadings. It was experimentally observed that CNTs with encapsulated linear carbon chains (LCCs), when subjected to high hydrostatic pressure values, present irreversible red shifts in some of their vibrational frequencies. In order to address the cause of this phenomenon, we have carried o…
