Quasiparticles and phonon satellites in spectral functions of semiconductors and insulators: Cumulants applied to full first principles theory and Fr\"ohlich polaron

The electron-phonon interaction causes thermal and zero-point motion shifts of electron quasiparticle (QP) energies $\epsilon_k(T)$. Other consequences of interactions, visible in angle-resolved photoemission spectroscopy (ARPES) experiments, are broadening of QP peaks and appearance of sidebands, contained in the electron spectral function $A(k,\omega)=-{\Im m}G_R(k,\omega) /\pi$, where $G_R$ is the retarded Green's function. Electronic structure codes (e.g. using density-functional theory) are now available that compute the shifts and start to address broadening and sidebands. Here we consider MgO and LiF, and determine their nonadiabatic Migdal self energy. The spectral function obtained from the Dyson equation makes errors in the weight and energy of the QP peak and the position and weight of the phonon-induced sidebands. Only one phonon satellite appears, with an unphysically large energy difference (larger than the highest phonon energy) with respect to the QP peak. By contrast, the spectral function from a cumulant treatment of the same self energy is physically better, giving a quite accurate QP energy and several satellites approximately spaced by the LO phonon energy. In particular, the positions of the QP peak and first satellite agree closely with those found for the Fr\"ohlich Hamiltonian by Mishchenko $\textit{et al.}$ (2000) using diagrammatic Monte Carlo. We provide a detailed comparison between the first-principles MgO and LiF results and those of the Fr\"ohlich Hamiltonian. Such an analysis applies widely to materials with infra-red active phonons. We also compare the retarded and time-ordered cumulant treatments: they are equivalent for the Fr\"ohlich Hamiltonian, and only slightly differ in first-principles electron-phonon results for wide-band gap materials.Comment: 21 pages, 19 figure

Разработка технологического процесса изготовления боковой плиты

Целью данной выпускной квалификационной работы была: Разработка технологии изготовления боковой плиты. Работа состоит из четырех частей: Технологическая, Конструкторская, Экономическая. Социальная ответсвенность проекта. В первой части было сделано заключение о технологичности детали, по заданной годовой программе выпуска определен тип производства, разработан маршрут обработки, по которому произведен размерный анализ, из которого видно, какие конструкторские размеры выдерживаются непосредственно, а какие нет, для котороых в дальнейшем проведена проверка обеспечения точности этих размеров. Затем расчитаны технологические размеры, после назначения на них допусков и расчета минимальных припусков на обработку, назначен режущий и мерительный инструмент. Далее для всех переходов рассчитаны реPurpose of this final qualification work: Development of manufacturing techniques of a side plate. Work consists of four parts: Technological, Design, Economic. Social responsibility of the project. In the first part the conclusion about technological effectiveness of a detail has been made, the production type is determined by the set annual program of release, the handling route along which the dimensional analysis from which it is visible is made what design sizes are maintained directly and what are not present is developed, for the kotoroykh ensuring accuracy of these sizes is performed further. Then the technological sizes, after purpose on them of admissions and calculation of the minimum allowances for handling are calculated, the cutting and measuring tool is appointed. Further f

Linear plasmon dispersion in single-wall carbon nanotubes and the collective excitation spectrum of graphene

We have measured a strictly linear pi-plasmon dispersion along the axis of individualized single wall carbon nanotubes, which is completely different from plasmon dispersions of graphite or bundled single wall carbon nanotubes. Comparative ab initio studies on graphene based systems allow us to reproduce the different dispersions. This suggests that individualized nanotubes provide viable experimental access to collective electronic excitations of graphene, and it validates the use of graphene to understand electronic excitations of carbon nanotubes. In particular, the calculations reveal that local field effects (LFE) cause a mixing of electronic transitions, including the 'Dirac cone', resulting in the observed linear dispersion

The Environmental Impacts of International Finance Corporation Lending and Proposals for Reform: A Case Study of Conservation and Oil Development in the Guatemalan Petén

This Article presents a case study of lending by the International Finance Corporation (IFC), the private-sector lending arm of the World Bank Group, in the oil and gas sector in Guatemala. The case study emphasizes the need for additional environmental reform at IFC. With two separate loans in 1994 and 1996, IFC supported the activities of a small international oil company that was operating within a national park in the northern Guatemalan Petdn, an area of rich tropical forests and globally important wetlands. The company\u27s operations had been grandfathered in to the park upon its creation in 1990. Funding from IFC was used to construct a pipeline from the oil field in the park to a refinery outside of the park. The crux of the authors\u27 findings is that the pipeline should have been constructed to follow the path of an existing road, rather than along the chosen route that crosses significant stretches of primary tropical forest and that opened a new right-of-way into a park already facing continued pressure from colonization. The authors conclude that a stronger set of IFC lending policies, combined with a better environmental impact assessment and more extensive public consultation, would have led to a less environmentally damaging outcome. Although the authors acknowledge the complex questions about the role of governments, development agencies, the private sector, conservation organizations, and local communities raised by this issue, they focus on the narrow subject of IFC\u27s role in this matter, stressing the need for a reform agenda at that institution

Режим работы электрооборудования на тепловой станции мощностью 520 МВт

В данной выпускной квалификационной работе была спроектирована электрическая часть конденсационной электрической станции. Были рассчитаны режимы ее работы и в программе "мустанг был смоделирован самозапуск двигателей собственных нужд.In this final qualification work, the electrical part of the condensation power plant was designed. Its modes of operation were calculated and the self-launching of self-propelled engines was modeled in the Mustang program

Current-Density Functional Theory of the Response of Solids

The response of an extended periodic system to a homogeneous field (of wave-vector $q=0$) cannot be obtained from a $q=0$ time-dependent density functional theory (TDDFT) calculation, because the Runge-Gross theorem does not apply. Time-dependent {\em current}-density functional theory is needed and demonstrates that one key ingredient missing from TDDFT is the macroscopic current. In the low-frequency limit, in certain cases, density polarization functional theory is recovered and a formally exact expression for the polarization functional is given.Comment: 5 pages, accepted in PR

Study of a Nonlocal Density scheme for electronic--structure calculations

An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure calculations of semiconductors and atoms. Calculations are carried out for diamond, silicon, silicon carbide and gallium arsenide. The lattice constants and gaps show a small improvement with respect to the LDA results. However, the corresponding corrections to the total energy of the isolated atoms are not large enough to yield a substantial improvement for the cohesive energy of solids, which remains hence overestimated as in the LDA.Comment: 4 postscript figure

Valence band electronic structure of V2O3: identification of V and O bands

We present a comprehensive study of the photon energy dependence of the valence band photoemission yield in the prototype Mott-Hubbard oxide V2O3. The analysis of our experimental results, covering an extended photon energy range (20-6000 eV) and combined with GW calculations, allow us to identify the nature of the orbitals contributing to the total spectral weight at different binding energies, and in particular to locate the V 4s at about 8 eV binding energy. From this comparative analysis we can conclude that the intensity of the quasiparticle photoemission peak, observed close to the Fermi level in the paramagnetic metallic phase upon increasing photon energy, does not have a significant correlation with the intensity variation of the O 2p and V 3d yield, thus confirming that bulk sensitivity is an essential requirement for the detection of this coherent low energy excitation

Consequences of local gauge symmetry in empirical tight-binding theory

A method for incorporating electromagnetic fields into empirical tight-binding theory is derived from the principle of local gauge symmetry. Gauge invariance is shown to be incompatible with empirical tight-binding theory unless a representation exists in which the coordinate operator is diagonal. The present approach takes this basis as fundamental and uses group theory to construct symmetrized linear combinations of discrete coordinate eigenkets. This produces orthogonal atomic-like "orbitals" that may be used as a tight-binding basis. The coordinate matrix in the latter basis includes intra-atomic matrix elements between different orbitals on the same atom. Lattice gauge theory is then used to define discrete electromagnetic fields and their interaction with electrons. Local gauge symmetry is shown to impose strong restrictions limiting the range of the Hamiltonian in the coordinate basis. The theory is applied to the semiconductors Ge and Si, for which it is shown that a basis of 15 orbitals per atom provides a satisfactory description of the valence bands and the lowest conduction bands. Calculations of the dielectric function demonstrate that this model yields an accurate joint density of states, but underestimates the oscillator strength by about 20% in comparison to a nonlocal empirical pseudopotential calculation.Comment: 23 pages, 7 figures, RevTeX4; submitted to Phys. Rev.