Semiclassical evaluation of average nuclear one- and two-body matrix elements

Thomas-Fermi theory is developed to evaluate nuclear matrix elements averaged on the energy shell, on the basis of independent particle Hamiltonians. One- and two-body matrix elements are compared with the quantal results, and it is demonstrated that the semiclassical matrix elements, as function of energy, well pass through the average of the scattered quantum values. For the one-body matrix elements it is shown how the Thomas-Fermi approach can be projected on good parity and also on good angular momentum. For the two-body case, the pairing matrix elements are considered explicitly.

Density matrix functional theory that includes pairing correlations

The extension of density functional theory (DFT) to include pairing correlations without formal violation of the particle-number conservation condition is described. This version of the theory can be considered as a foundation of the application of existing DFT plus pairing approaches to atoms, molecules, ultracooled and magnetically trapped atomic Fermi gases, and atomic nuclei where the number of particles is conserved exactly. The connection with Hartree-Fock-Bogoliubov (HFB) theory is discussed, and the method of quasilocal reduction of the nonlocal theory is also described. This quasilocal reduction allows equations of motion to be obtained which are much simpler for numerical solution than the equations corresponding to the nonlocal case. Our theory is applied to the study of some even Sn isotopes, and the results are compared with those obtained in the standard HFB theory and with the experimental ones.

Pionic branches in neutron matter and the problem of pion condensation

The pion spectrum for charged and neutral pions is investigated in pure neutron matter, by letting the pions interact with a neutron Fermi sea in a self-consistent scheme that renormalizes simultaneously the mesons, considered the source of the interaction, and the nucleons. The possibility of obtaining different kinds of pion condensates is investigated with the result that they cannot be reached even for values of the spin-spin correlation parameter, g', far below the range commonly accepted.

Development of p-type transparent semiconducting oxides for thin film transistor applications

Semiconductor physics has developed significantly in the field of re- search and industry in the past few decades due to it’s numerous practical applications. One of the relevant fields of current interest in material science is the fundamental aspects and applications of semi- conducting transparent thin films. Transparent conductors show the properties of transparency and conductivity simultaneously. As far as the band structure is concerned, the combination of the these two properties in the same material is contradictory. Generally a trans- parent material is an insulator having completely filled valence and empty conduction bands. Metallic conductivity come out when the Fermi level lies within a band with a large density of states to provide high carrier concentration. Effective transparent conductors must nec- essarily represent a compromise between a better transmission within the visible spectral range and a controlled but useful electrical con- ductivity [1–6]. Generally oxides like In2O3, SnO2, ZnO, CdO etc, show such a combination. These materials without any doping are insulators with optical band gap of about 3 eV. To become a trans- parent conductor, these materials must be degenerately doped to lift the Fermi level up into the conduction band. Degenerate doping pro- vides high mobility of extra carriers and low optical absorption. The increase in conductivity involves an increase in either carrier concen- tration or mobility. Increase in carrier concentration will enhance the absorption in the visible region while increase in mobility has no re- verse effect on optical properties. Therefore the focus of research for new transparent conducting oxide (TCO) materials is on developing materials with higher carrier mobilities.

Structural and electrical studies on tetrameric cobalt phthalocyanine and polyaniline composites

Polyaniline and oligomeric cobalt phthalocyanine are blended in different proportions by chemical methods. These blends are characterised by spectroscopic methods and dielectric measurements. Dielectric studies on the conducting polymer blends are carried out in the frequency range of 100 kHz to 5MHz from room temperature (300 K) to 373 K. Dielectric permittivity and dielectric loss of these blends are explained on the basis of interfacial polarisation. From the dielectric permittivity studies, ac conductivity of the samples were calculated and the results are correlated. In order to understand the exact conduction mechanism of the samples, dc electrical conductivity of the blends is carried out in the temperature range of 70–300 K. By applying Mott’s theory, it is found that the conducting polymer composites obey a 3D variable range hopping mechanism. The values of Mott’s temperature (T0), density of states at the Fermi energy (N(EF)), range of hopping (R) and hopping energy (W) for the composites are calculated and presented

Dielectric and Conductivity Studies on Cobalt Phthalocyanine Tetramers

Electrically conductive organic and metalloorganic polymers are of great interest and they have applications in electronic, optical, photonic, photoelectric, electrochemical, and dielectric devices. Tetrameric cobalt phthalocyanine was prepared by conventional chemical method. The dielectric permittivity of the tetrameric cobalt phthalocyanine sample was evaluated from the observed capacitance values in the frequency range 100 KHz to 5 MHz and in the temperature range of 300 to 383°K. It is found that the system obeys the Maxwell Wagner relaxation of space charge phenomenon. Further, from the permittivity studies AC conductivity was evaluated. The values of AC conductivity and DC conductivity were compared. Activation energy was calculated. To understand the conduction mechanism Mott’s variable range hopping model was applied to the system. The T 1/4 behavior of the DC conductivity along with the values of Mott’s Temperature (T0), density of states at the Fermi energy N (EF), and range of hopping R and hopping energy W indicate that the transport of charge carriers are by three-dimensional variable range hopping

Physik der Elektronen in Nanostrukturen und niedrigdimensionalen Systemen - Studie zweier Beispiele

Als Beispiele für die vielfältigen Phänomene der Physik der Elektronen in niedrigdimensionalen Systemen wurden in dieser Arbeit das Cu(110)(2x1)O-Adsorbatsystem und die violette Li0.9Mo6O17-Bronze untersucht. Das Adsorbatsystem bildet selbstorganisierte quasi-eindimensionale Nanostrukturen auf einer Kupferoberfläche. Die Li-Bronze ist ein Material, das aufgrund seiner Kristallstruktur quasi-eindimensionale elektronische Eigenschaften im Volumen aufweist. Auf der Cu(110)(2x1)O-Oberfläche kann durch Variation der Sauerstoffbedeckung die Größe der streifenartigen CuO-Domänen geändert werden und damit der Übergang von zwei Dimensionen auf eine Dimension untersucht werden. Der Einfluss der Dimensionalität wurde anhand eines unbesetzten elektronischen Oberflächenzustandes studiert. Dessen Energieposition (untere Bandkante) verschiebt mit zunehmender Einschränkung (schmalere CuO-Streifen) zu größeren Energien hin. Dies ist ein bekannter quantenmechanischer Effekt und relativ gut verstanden. Zusätzlich wurde die Lebensdauer des Zustandes auf der voll bedeckten Oberfläche (zwei Dimensionen) ermittelt und deren Veränderung mit der Breite der CuO-Streifen untersucht. Es zeigt sich, dass die Lebensdauer auf schmaleren CuO-Streifen drastisch abnimmt. Dieses Ergebnis ist neu. Es kann im Rahmen eines Fabry-Perot-Modells als Streuung in Zustände außerhalb der CuO-Streifen verstanden werden. Außer den gerade beschriebenen Effekten war es möglich die Ladungsdichte des diskutierten Zustandes orts- und energieabhängig auf den CuO-Streifen zu studieren. Die Li0.9Mo6O17-Bronze wurde im Hinblick auf das Verhalten der elektronischen Zustandsdichte an der Fermikante untersucht. Diese Fragestellung ist besonders wegen der Quasieindimensionalität des Materials interessant. Die Messungen von STS-Spektren in der Nähe der Fermienergie zeigen, dass die Elektronen in der Li0.9Mo6O17-Bronze eine sogenannte Luttingerflüssigkeit ausbilden, die anstatt einer Fermiflüssigkeit in eindimensionalen elektronischen Systemen erwartet wird. Bisher wurde Luttingerflüssigkeitsverhalten erst bei wenigen Materialien und Systemen experimentell nachgewiesen, obschon die theoretischen Voraussagen mehr als 30 Jahre zurückliegen. Ein Charakteristikum einer Luttingerflüssigkeit ist die Abnahme der Zustandsdichte an der Fermienergie mit einem Potenzgesetz. Dieses Verhalten wurde in STS-Spektren dieser Arbeit beobachtet und quantitativ im Rahmen eines Luttingerflüssigkeitsmodells beschrieben. Auch die Temperaturabhängigkeit des Phänomens im Bereich von 5K bis 55K ist konsistent mit der Beschreibung durch eine Luttingerflüssigkeit. Generell zeigen die Untersuchungen dieser Arbeit, dass die Dimensionalität, insbesondere deren Einschränkung, einen deutlichen Einfluss auf die elektronischen Eigenschaften von Systemen und Materialien haben kann.

Calculation of isomer shift in Mössbauer spectroscopy

The approximations normally used in the calculation of the isomer shift are compared with the exact expressions using Dirac-Slater orbitals and a three-parameter Fermi-type nuclear charge distribution. The nonuniformity of the electronic density over the nuclear volume affects the results. Different choices of the nuclear surface thickness t and the radius c in the protonic density P_N (\gamma) also affects the isomer shift differently even though the values are chosen to yield a given value of \delta . The change in the electronic charge density which is caused by the alteration of P_N (\gamma) in the ground state and excited state of the nucleus is discussed using two extrememodels and the possible influence on the observable isomer shift is estimated.

Electronic origin of bond softening and hardening in femtosecond-laser-excited magnesium

Many ultrafast structural phenomena in solids at high fluences are related to the hardening or softening of particular lattice vibrations at lower fluences. In this paper we relate femtosecond-laser-induced phonon frequency changes to changes in the electronic density of states, which need to be evaluated only in the electronic ground state, following phonon displacement patterns. We illustrate this relationship for a particular lattice vibration of magnesium, for which we—surprisingly—find that there is both softening and hardening as a function of the femtosecond-laser fluence. Using our theory, we explain these behaviours as arising from Van Hove singularities: We show that at low excitation densities Van Hove singularities near the Fermi level dominate the change of the phonon frequency while at higher excitations Van Hove singularities that are further away in energy also become important. We expect that our theory can as well shed light on the effects of laser excitation of other materials.

Atomistic-continuum modeling of ultrafast laser-induced melting of silicon targets

In this work, we present an atomistic-continuum model for simulations of ultrafast laser-induced melting processes in semiconductors on the example of silicon. The kinetics of transient non-equilibrium phase transition mechanisms is addressed with MD method on the atomic level, whereas the laser light absorption, strong generated electron-phonon nonequilibrium, fast heat conduction, and photo-excited free carrier diffusion are accounted for with a continuum TTM-like model (called nTTM). First, we independently consider the applications of nTTM and MD for the description of silicon, and then construct the combined MD-nTTM model. Its development and thorough testing is followed by a comprehensive computational study of fast nonequilibrium processes induced in silicon by an ultrashort laser irradiation. The new model allowed to investigate the effect of laser-induced pressure and temperature of the lattice on the melting kinetics. Two competing melting mechanisms, heterogeneous and homogeneous, were identified in our big-scale simulations. Apart from the classical heterogeneous melting mechanism, the nucleation of the liquid phase homogeneously inside the material significantly contributes to the melting process. The simulations showed, that due to the open diamond structure of the crystal, the laser-generated internal compressive stresses reduce the crystal stability against the homogeneous melting. Consequently, the latter can take a massive character within several picoseconds upon the laser heating. Due to the large negative volume of melting of silicon, the material contracts upon the phase transition, relaxes the compressive stresses, and the subsequent melting proceeds heterogeneously until the excess of thermal energy is consumed. A series of simulations for a range of absorbed fluences allowed us to find the threshold fluence value at which homogeneous liquid nucleation starts contributing to the classical heterogeneous propagation of the solid-liquid interface. A series of simulations for a range of the material thicknesses showed that the sample width we chosen in our simulations (800 nm) corresponds to a thick sample. Additionally, in order to support the main conclusions, the results were verified for a different interatomic potential. Possible improvements of the model to account for nonthermal effects are discussed and certain restrictions on the suitable interatomic potentials are found. As a first step towards the inclusion of these effects into MD-nTTM, we performed nanometer-scale MD simulations with a new interatomic potential, designed to reproduce ab initio calculations at the laser-induced electronic temperature of 18946 K. The simulations demonstrated that, similarly to thermal melting, nonthermal phase transition occurs through nucleation. A series of simulations showed that higher (lower) initial pressure reinforces (hinders) the creation and the growth of nonthermal liquid nuclei. For the example of Si, the laser melting kinetics of semiconductors was found to be noticeably different from that of metals with a face-centered cubic crystal structure. The results of this study, therefore, have important implications for interpretation of experimental data on the kinetics of melting process of semiconductors.

Effects of Platinum on NiPtSiGe/n-SiGe and NiPtSi/n-Si Schottky Contacts

Solid phase reaction of NiPt/Si and NiPt/SiGe is one of the key issues for silicide (germanosilicide) technology. Especially, the NiPtSiGe, in which four elements are involved, is a very complex system. As a result, a detailed study is necessary for the interfacial reaction between NiPt alloy film and SiGe substrate. Besides using traditional material characterization techniques, characterization of Schottky diode is a good measure to detect the interface imperfections or defects, which are not easy to be found on large area blanket samples. The I-V characteristics of 10nm Ni(Pt=0, 5, 10 at.%) germanosilicides/n-Si₀/₇Ge₀.₃ and silicides/n-Si contact annealed at 400 and 500°C were studied. For Schottky contact on n-Si, with the addition of Pt in the Ni(Pt) alloy, the Schottky barrier height (SBH) increases greatly. With the inclusion of a 10% Pt, SBH increases ~0.13 eV. However, for the Schottky contacts on SiGe, with the addition of 10% Pt, the increase of SBH is only ~0.04eV. This is explained by pinning of the Fermi level. The forward I-V characteristics of 10nm Ni(Pt=0, 5, 10 at.%)SiGe/SiGe contacts annealed at 400°C were investigated in the temperature range from 93 to 300K. At higher temperature (>253K) and larger bias at low temperature (<253K), the I-V curves can be well explained by a thermionic emission model. At lower temperature, excess currents at lower forward bias region occur, which can be explained by recombination/generation or patches due to inhomogenity of SBH with pinch-off model or a combination of the above mechanisms.

Problemas y consecuencias del resurgir del pragmatismo norteamericano: 1952-1976

Revisión crítica de la ‘versión heredada’ sobre el resurgir del pragmatismo norteamericano. Aquí sostengo que ésta es una narrativa sobre la historia de la filosofía que puede ser usada para “reivindicar” la continuidad o para “añorar” la pérdida de esa tradición. Presento tres argumentos a favor de mi tesis sobre la versión heredada: i) es insuficiente para explicar el surgimiento del pragmatismo; ii) es un tipo de narrativa que hace plausible una imagen de la filosofía; iii) impide apreciar que la formación del canon obedece a los propósitos de los seguidores del movimiento.

Problemas de estimaci??n de magnitudes no alcanzables : estrategias y ??xito en la resoluci??n

Resumen basado en el de la publicaci??n

Sobre les relacions lineals d'energia lliure: mesures de semblança molecular quàntica sobre funcions de densitat electrònica modificad

En aquest treball es presenta l'ús de funcions de densitat electrònica de forat de Fermi per incrementar el paper que pren una regió molecular concreta, considerada com a responsable de la reactivitat molecular, tot i mantenir la mida de la funció de densitat original. Aquestes densitats s'utilitzen per fer mesures d'autosemblança molecular quàntica i es presenten com una alternativa a l'ús de fragments moleculars aillats en estudis de relació entre estructura i propietat. El treball es complementa amb un exemple pràctic, on es correlaciona l'autosemblanca molecular a partir de densitats modificades amb l'energia d'una reacció isodòsmica

Analysis of chemical bonding and aromaticity from electronic delocalization descriptors

Interactions between electrons determine the structure and properties of matter from molecules to solids. Therefore, the understanding of the electronic structure of molecules will enable us to extract relevant chemical information. In the first part of this thesis, we focus our attention on the analysis of chemical bonding by means of the Electron Localization Function (ELF) and the Domain-Averaged Fermi Hole analysis (DAFH). In the second part, we assess the performance of some indicators of aromaticity by analyzing their advantages and drawbacks. We propose a series of tests based on well-known aromaticity trends that can be applied to evaluate the aromaticity of current and future indicators of aromaticity in both organic and inorganic species. Moreover, we investigate the nature of electron delocalization in both aromatic and antiaromatic systems in the light of Hückel’s (4n + 2) rule. Finally, we analyze the phenomenon of multiple aromaticity in all-metal clusters.