Related papers: Thermal electronic excitations in liquid metals
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
Ab initio molecular dynamics is used to study deformations of sodium clusters at temperatures $500\cdots 1100$ K. Open-shell Na$_{14}$ cluster has two shape isomers, prolate and oblate, in the liquid state. The deformation is stabilized by…
Contribution to thermal conductivity from conduction electron scattering on crystal field magnetic excitations is calculated and analyzed for normal rare-earth inter-metallic paramagnets. It is shown that in temperatures much lower than…
We investigate the resonant process of nuclear excitation by electron capture, in which a continuum electron is captured into a bound state of an ion with the simultaneous excitation of the nucleus. In order to derive the cross section a…
We show that electronic-entropy effects in the size-evolutionary patterns of relatively small (as small as 20 atoms), simple-metal clusters become prominent already at moderate temperatures. Detailed agreement between our…
A thermal activation model to describe the plasticity of bulk metallic glasses (Derlet and Maa\ss, Phil. Mag. 2013, DOI: 10.1080/14786435.2013.826396) which uses a distribution of barrier energies and some aspects of under-cooled liquid…
In the framework of the LDA+U approximation we propose the direct way of calculation of crystal-field excitation energy and apply it to La and Y titanates. The method developed can be useful for comparison with the results of spectroscopic…
We develop a non-perturbative approach for calculating the superconducting transition temperatures ($T_{c}$) of liquids. The electron-electron scattering amplitude induced by electron-phonon coupling (EPC), from which the effective pairing…
In order to test the Vibration-Transit (V-T) theory of liquid dynamics, ab initio density functional theory (DFT) calculations of thermodynamic properties of Na and Cu are performed and compared with experimental data. The calculations are…
Aqueous electrolyte solutions under the influence of a temperature gradient can generate thermoelectric fields, which arise from different responses of the positive and negative charges. This is related to the thermo diffusion effect which…
The role of electronic excitation in charge exchange chemical reactions between ultracold Ca atoms and Ba$^+$ ions, confined in a hybrid trap, is studied. This prototypical system is energetically precluded from reacting in its ground…
The physical mechanism for metal ablation induced by femtosecond laser irradiation was investigated. Results of calculations based on finite-temperature density functional theory (FTDFT) indicate that condensed copper becomes unstable at…
The optimal parameters for nuclear excitation by electron capture in plasma environments generated by the interaction of ultra-strong optical lasers with solid matter are investigated theoretically. As a case study we consider a 4.85 keV…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Generation of thermal convection flow in the liquid metal battery, a device recently proposed as a promising solution for the problem of the short-term energy storage, is analyzed using a numerical model. It is found that convection caused…
We present experimental evidence of a thermoelectric effect at the interface between two liquid metals. Using superimposed layers of mercury and gallium in a cylindrical vessel operating at room temperature, we provide a direct measurement…
Electron dynamics in the bulk of large band gap dielectric crystals induced by intense femtosecond laser pulses at 800 nm is studied. With laser intensities under the ablation threshold (a few 10 TW/cm\textsuperscript{2}), electrons with…
We investigate the thermopower of a metal-molecule-metal junction taking into account thermal effects on the junction. Based on analytical expressions and numerical simulations we show that the thermoelectric potential reveals valuable…
In this paper we introduce a method to resolve transient excitations in time-frequency space from molecular dynamics simulations. Our technique is based on continuous wavelet transform of velocity time series coupled to a…
We study the effect of temperature on the tunnel current in a structure based on gold clusters taking into consideration their discrete electronic spectra. We suggest that an overheating of electron subsystem leads to the disappearance of a…