Electron Gas Model Research Articles

Volume dependence of Grüneisen parameter for γ-Fe2O3 nanomaterial

We have determined pressure-volume relationship, bulk modulus and its pressure derivatives up to third order for γ-Fe2O3 nanomaterial. We have used the Holzapfel AP2 EOS which has a fundamental physical origin based on the Thomas-Fermi electron gas model in the limit of extreme compression. The Grüneisen parameter γ and its volume dependence are also investigated using the generalized free volume theory. The results computed in the present study are compared with those obtained recently by Srivastava et al. using the Birch-Murnaghan, the Brennan-Stacey and the Rydberg-Vinet equations of state. The Holzapfel AP2 EOS yields results at high pressures which differ significantly from those determined using other equations of state. The results are also obtained using the Jeanloz equation and the reciprocal gamma relationship. A comparison and discussion has been presented.

A Study of the Atomic Processes of Highly Charged Ions Embedded in Dense Plasma

The study of atomic spectroscopy and collision processes in a dense plasma environment has gained a considerable interest in the past few years due to its several applications in various branches of physics. The multiconfiguration Dirac-Fock (MCDF) method and relativistic configuration interaction (RCI) technique incorporating the uniform electron gas model (UEGM) and analytical plasma screening (APS) potentials have been employed for characterizing the interactions among the charged particles in plasma. The bound and continuum state wavefunctions are determined using the aforementioned potentials within a relativistic Dirac-Coulomb atomic structure framework. The present approach is applied for the calculation of electronic structures, radiative properties, electron impact excitation cross sections and photoionization cross sections of many electron systems confined in a plasma environment. The present study not only extends our knowledge of the plasma-screening effect but also opens the door for the modelling and diagnostics of astrophysical and laboratory plasmas.

Electronic density response of warm dense hydrogen on the nanoscale.

The properties of hydrogen at warm dense matter (WDM) conditions are of high importance for the understanding of astrophysical objects and technological applications such as inertial confinement fusion. In this work, we present extensive ab initio path integral Monte Carlo results for the electronic properties in the Coulomb potential of a fixed ionic configuration. This gives us unique insights into the complex interplay between the electronic localization around the protons with their density response to an external harmonic perturbation. We find qualitative agreement between our simulation data and a heuristic model based on the assumption of a local uniform electron gas model, but important trends are not captured by this simplification. In addition to being interesting in their own right, we are convinced that our results will be of high value for future projects, such as the rigorous benchmarking of approximate theories for the simulation of WDM, most notably density functional theory.

New features of the TFmix code: Thermodynamic properties of electrons in mixtures

New features of the TFmix code: Thermodynamic properties of electrons in mixtures

Electronic density response of warm dense matter

Matter at extreme temperatures and pressures—commonly known as warm dense matter (WDM)—is ubiquitous throughout our Universe and occurs in astrophysical objects such as giant planet interiors and brown dwarfs. Moreover, WDM is very important for technological applications such as inertial confinement fusion and is realized in the laboratory using different techniques. A particularly important property for the understanding of WDM is given by its electronic density response to an external perturbation. Such response properties are probed in x-ray Thomson scattering (XRTS) experiments and are central for the theoretical description of WDM. In this work, we give an overview of a number of recent developments in this field. To this end, we summarize the relevant theoretical background, covering the regime of linear response theory and nonlinear effects, the fully dynamic response and its static, time-independent limit, and the connection between density response properties and imaginary-time correlation functions (ITCF). In addition, we introduce the most important numerical simulation techniques, including path-integral Monte Carlo simulations and different thermal density functional theory (DFT) approaches. From a practical perspective, we present a variety of simulation results for different density response properties, covering the archetypal model of the uniform electron gas and realistic WDM systems such as hydrogen. Moreover, we show how the concept of ITCFs can be used to infer the temperature from XRTS measurements of arbitrary complex systems without the need for any models or approximations. Finally, we outline a strategy for future developments based on the close interplay between simulations and experiments.

Ab Initio Static Exchange-Correlation Kernel across Jacob's Ladder without Functional Derivatives.

The electronic exchange─correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an external perturbation. In this work, we present a formally exact methodology for the computation of the system specific static XC kernel exclusively within the framework of density functional theory (DFT) and without employing functional derivatives─no external input apart from the usual XC-functional is required. We compare our new results with exact quantum Monte Carlo (QMC) data for the archetypical uniform electron gas model under both ambient and warm dense matter conditions. This gives us unprecedented insights into the performance of different XC functionals, and it has important implications for the development of new functionals that are designed for the application at extreme temperatures. In addition, we obtain new DFT results for the XC kernel of warm dense hydrogen as it occurs in fusion applications and astrophysical objects. The observed excellent agreement to the QMC reference data demonstrates that presented framework is capable to capture nontrivial effects such as XC-induced isotropy breaking in the density response of hydrogen at large wave numbers.

Carbon nanotube electron blackbody and its radiation spectra

An optical blackbody is an ideal absorber for all incident optical radiation, and the theoretical study of its radiation spectra paved the way for quantum mechanics (Planck's law). Herein, we propose the concept of an electron blackbody, which is a perfect electron absorber as well as an electron emitter with standard energy spectra at different temperatures. Vertically aligned carbon nanotube arrays are electron blackbodies with an electron absorption coefficient of 0.95 for incident energy ranging from 1 keV to 20 keV and standard electron emission spectra that fit well with the free electron gas model. Such a concept might also be generalized to blackbodies for extreme ultraviolet, X-ray, and γ-ray photons as well as neutrons, protons, and other elementary particles.

Anomalous electronic energy losses in protons passing through Gd thin films

We report a theoretical analysis of recent data on the unexpectedly high electronic energy loss protons in a polycrystalline gadolinium target. These results led the authors of this data to conclude that the free electron model used to analyse these results fails. In this work we provide a quantitative explanation of the experimental results, using an approach based on density functional theory within the framework of the free electron gas model. We performed semi-classical trajectory simulations (SCTS) and employ the local-density-approximation model (LDA), using an inhomogeneous electron density distribution and the polycrystalline character of Gd samples. The good agreement obtained, delineates the need of considering a realistic description of a particle trajectory and the effective electron density ‘seen’ along it, whose description remains within a FEG model.

Possible quantization and half-quantization in the anomalous Hall effect caused by in-plane magnetic field

In this paper we propose that quantized and nearly half-quantized intrinsic anomalous Hall effect can be induced by in-plane external magnetic field through the Zeeman coupling in nonmagnetic two-dimensional (2D) systems with sizable spin-orbital coupling but without twofold rotational symmetry. An analytical result is derived for the 2D electron gas model with ${C}_{3v}$ symmetry. Further, based on the $\mathbit{k}\ifmmode\cdot\else\textperiodcentered\fi{}\mathbit{p}$ Hamiltonian derived from first principle calculations, we find that the quantized and nearly half-quantized Hall conductance can be observed in ${\mathrm{Sb}}_{2}{\mathrm{Te}}_{3}$ thin film in the clean limit with strong in-plane magnetic field $B>20\phantom{\rule{4pt}{0ex}}\mathrm{T}$ and low temperature $T<100\phantom{\rule{4pt}{0ex}}\mathrm{mK}$.

The electron gas in the core/shell cylindrical quantum dot: Thermodynamic and diamagnetic properties

Thermodynamic and magnetic properties have been investigated for the model of weak-interacting electron gas localized in the core/shell cylindrical quantum dot (QD) in the presence of an axial magnetic field. The radial analog of the two-dimensional potential of Winternitz-Smorodinsky has been considered as the radial confinement potential. It has been shown that gas has diamagnetic properties, wherein the magnetization practically has a linear dependence on the magnetic field. The system entropy, heat capacity and mean energy dependencies on magnetic field have been studied. In particular, it has been shown that with the increase of magnetic field, system entropy increases.

First-principles equationof state of CHON resin for inertial confinement fusion applications.

A wide-range (0 to 1044.0 g/cm^{3} and 0 to 10^{9}K) equation-of-state (EOS) table for a CH_{1.72}O_{0.37}N_{0.086} quaternary compound has been constructed based on density-functional theory (DFT) molecular-dynamics (MD) calculations using a combination of Kohn-Sham DFT MD, orbital-free DFT MD, and numerical extrapolation. The first-principles EOS data are compared with predictions of simple models, including the fully ionized ideal gas and the Fermi-degenerate electron gas models, to chart their temperature-density conditions of applicability. The shock Hugoniot, thermodynamic properties, and bulk sound velocities are predicted based on the EOS table and compared to those of C-H compounds. The Hugoniot results show the maximum compression ratio of the C-H-O-N resin is larger than that of CH polystyrene due to the existence of oxygen and nitrogen; while the other properties are similar between CHON and CH. Radiation hydrodynamic simulations have been performed using the table for inertial confinement fusion targets with a CHON ablator and compared with a similar design with CH. The simulations show CHON outperforms CH as the ablator for laser-direct-drive target designs.

Magic Numbers in Octahedral Ligated Metal-Chalcogenide Superatoms.

The attainment of the superatomic state offers a unifying framework for the periodic classification of atomic clusters. Metallic clusters attain the superatomic state via the confined nearly free electron gas model that leads to groupings of quantum states marked by radial and angular momentum quantum numbers. We examine ligated octahedral metal-chalcogenide clusters where the nearly free electron gas model is invalid; however, the high symmetry can also lead to the bunching of electronic states. For octahedral TM6E8L6 clusters (TM = transition metal; E = chalcogen; L = ligand), the electronic shells are filled for valence electron counts of 96, 100, and 114 electrons. These magic electron counts are marked by large highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gaps, high ionization energies, and low electron affinity─all classic signatures of the superatomic state. We also find that clusters with electron counts differing from the magic counts show periodic patterns reminiscent of those observed in the periodic table of elements.

Description of covalent bond in terms of generalized charges: potential and dissociation energy of homonuclear compound

The theory of generalized charges is an asymptotic approximation of quantum mechanics for interatomic forces. It is based on the model of multicomponent electron gas, which extends the Thomas–Fermi model of inhomogeneous electron gas to pair electronic states. The present research takes in consideration the participation of the field of generalized charges in interatomic bonds. Herein, the definition of generalized charges (GC) by means of the overlap integral of the wave functions of valence electrons is given, and properties of GC are found out. Equations are derived for the potential and length of a homopolar bond, and dependence of these parameters on the generalized charges is shown. The dissociation energy of a diatomic molecule is expressed in terms of the nuclear charges, the function and multiplicity of the covalent bond, the angular momentum, and the vibrational energy of the binding electrons. The parametrization rules are substantiated and an a priori calculation of the dissociation energy of diatomic homonuclear molecules is carried out against the electronic configuration of the bond electrons and the nuclear charge. The calculation results for homonuclear compounds of the elements of the first four rows of the periodic table are shown to be of satisfactory accuracy.

Competing electronic states emerging on polar surfaces

Excess charge on polar surfaces of ionic compounds is commonly described by the two-dimensional electron gas (2DEG) model, a homogeneous distribution of charge, spatially-confined in a few atomic layers. Here, by combining scanning probe microscopy with density functional theory calculations, we show that excess charge on the polar TaO2 termination of KTaO3(001) forms more complex electronic states with different degrees of spatial and electronic localization: charge density waves (CDW) coexist with strongly-localized electron polarons and bipolarons. These surface electronic reconstructions, originating from the combined action of electron-lattice interaction and electronic correlation, are energetically more favorable than the 2DEG solution. They exhibit distinct spectroscopy signals and impact on the surface properties, as manifested by a local suppression of ferroelectric distortions.

Density-functional theory vs density-functional fits.

Kohn-Sham density-functional theory (DFT), the predominant framework for electronic structure computations in chemistry today, has undergone considerable evolution in the past few decades. The earliest DFT approximations were based on uniform electron gas models completely free of empirical parameters. Tremendous improvements were made by incorporating density gradients and a small number of parameters, typically one or two, obtained from fits to atomic data. Incorporation of exact exchange and fitting to molecular data, such as experimental heats of formation, allowed even further improvements. This, however, opened a Pandora's Box of fitting possibilities, given the limitless choices of chemical reactions that can be fit. The result is a recent explosion of DFT approximations empirically fit to hundreds, or thousands, of chemical reference data. These fitted density functionals may contain several dozen empirical parameters. What has been lost in this fitting trend is physical modeling based on theory. In this work, we present a density functional comprising our best efforts to model exchange-correlation in DFT using good theory. We compare its performance to that of heavily fit density functionals using the GMTKN55 chemical reference data of Goerigk and co-workers [Phys. Chem. Chem. Phys. 19, 32184 (2017)]. Our density-functional theory, using only a handful of physically motivated pre-factors, competes with the best heavily fit Kohn-Sham functionals in the literature.

Evaluation of exchange-correlation effects on the heat-shielding performance of carrier electrons in LaB6 using momentum-transfer resolved electron energy-loss spectroscopy

Exchange-correlation (XC) effects in carrier electrons have a significant influence on the dielectric properties and electric characteristics of a material. In this study, momentum-transfer (q) resolved electron energy-loss spectroscopy was conducted to experimentally evaluate the XC effects of carrier electrons in LaB6 bulk crystals, whose nanoparticles have been used for near-infrared-light shielding filters. By measuring q dependence of plasmon energy due to carrier electrons and evaluating the deviation from the free electron gas model in random phase approximation, the dielectric correction factor due to the XC effects, i.e., the local field correction G(q), for the carrier electrons in LaB6 were experimentally derived. This experimental result confirmed that the XC effects are non-negligible for the carrier electrons in LaB6. Because the XC effects influence dipole surface plasmon energy of LaB6 nanoparticles, the evaluation of the XC effects is important for a precise understanding of the optical properties of LaB6 nanoparticles.

Single-particle excitations in the uniform electron gas by diagrammatic Monte Carlo

We calculate the single-particle excitation spectrum and the Landau liquid parameters for the archetypal model of solids, the three-dimensional uniform electron gas, with the variational diagrammatic Monte Carlo method, which gives numerically controlled results without systematic error. In the metallic range of density, we establish benchmark values for the wave-function renormalization factor Z, the effective mass m^*/m, and the Landau parameters F_0^s and F_0^a with unprecedented accuracy, and we resolve the long-standing puzzle of non-monotonic dependence of mass on density. We also exclude the possibility that experimentally measured large reduction of bandwidth in Na metal can originate from the charge and spin fluctuations contained in the model of the uniform electron gas.

The free electron model and the electronic energy losses of protons at low velocities interacting with polycrystalline tantalum

In this letter, we report experimental data and theoretical work on the electronic energy loss and energy loss straggling of protons transmitted through self-supported thin films of tantalum in a polycrystalline tetragonal phase . Low-energy protons with energies below 10 keV and Ta films with nominal thickness of 6, 9 and 12 nm are used. The aim of this work is to understand the unexpected values of the Ta stopping power for low-energy proton backscattering reported recently, which are far from the prediction of the standard free electron gas model and semi-empirical approaches. This had led the authors to conclude the failure of the free electron model. Our transmission measurements confirm these experimental results. In this work, a qualitative discussion and quantitative explanation of our experimental results is given, using an approach based on the density functional theory within the framework of the free electron gas (FEG) model. We performed semiclassical deterministic trajectory simulations and employ the local density approximation model, using an inhomogeneous electron density distribution and the polycrystalline character of Ta samples.

Inverse Faraday effect from the orbital angular momentum of light

It is usually admitted that the inverse Faraday effect (IFE) originates from the spin angular momentum (SAM) of light. In this paper, we show that part of the IFE in a metal is induced by the orbital angular momentum (OAM) of light. On the basis of a hydrodynamic model of the conduction electron gas, we describe the dependence of the IFE on the spin and orbital angular momenta as well as spin-orbit interaction in a nonparaxial light beam. We also numerically quantify the relative contributions of the SAM and OAM of light to the IFE in a thin gold film illuminated by different focused beams carrying SAM and/or OAM. The OAM of light provides an additional degree of freedom in the control of the IFE and resulting optomagnetic field, thus potentially impacting various research fields, including all-optical magnetization switching and spin-wave excitation.

Thermodynamic restrictions on the heat capacity of a fermion gas

Using the thermodynamic restrictions imposed by Carnot theorem over an Otto cycle that operates at maximum work regime and applying them to obtain the heat capacities of electron gases stemming from different metals which provide enough electrons to behave as fermion gases with CV=αT−βT3, the coefficients α and β are calculated from a free electron gas model. These values agree with the experimental data for metals with high electronegativities; that is, only these metals with high electronegativities provide a fermion gas that is in accordance with the thermodynamic restrictions presented in this work.