Made available in DSpace on 2014-10-09T12:51:59Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:07:05Z (GMT). No. of bitstreams: 0 / Nesse trabalho foram estudados os compostos intermetalicos do tipo RAg (R = Nd, Gd e Ho) por calculos teoricos desenvolvidos dentro do formalismo da Teoria do Funcional Densidade (DFT). O metodo APW+lo (Augmented Planes Waves + lo- cal orbitals) foi aplicado para resolver a equacao de Kohn-Sham e a Aproximacao do Gradiente Generalizado (GGA) usada para tratar de forma aproximada o potencial de troca-correlacao. O codigo computacional utilizado foi o WIEN2k. As atividades foram focalizadas em duas frentes. Numa delas, determinou-se a fase magnetica do estado fundamental dos compos- tos HoAg e NdAg. Para isso, simulou-se as 4 estruturas magneticas possiveis (para as celulas cristalinas cubicas) desses dois sistemas (uma ferromagnetica (0,0,0) e as antifer-romagneticas: (0,0,¼), (¼,¼,0) e (¼,¼,¼)) e com a confeccao de gra¯cos de energia das celulas cristalinas dessas estruturas magneticas pela variacao dos volumes de tais celulas, chegou-se na estrutura magnetica (¼,¼,0) como a mais provavel para o estado fundamental magnetico de ambos os compostos. Tambem observou-se que o sistema de NdAg apre- senta uma pequena diferenca entre as energias das estruturas antiferromagnetica (¼,¼,0) e ferromagnetica. Creditou-se a esse efeito a explicacao de encontrar-se na literatura re- sultados experimentais diferentes para a estrutura magnetica do composto de NdAg puro e dopado com o atomo de 140Ce (entrando no sitio do Nd). Acredita-se que a dopagem do NdAg com o atomo de 140Ce (em uma porcao reduzida), gera alteracao no sinal da integral de troca (acoplamento RKKY), mudando-o de positivo para negativo, e isso implica na modficacao da fase magnetica do estado fundamental, passando da estrutura (¼,¼,0) µa 0,0,0). Assim, com a informacao anterior da estrutura magnetica do composto de NdAg quando dopado com o atomo de 140Ce, entrou-se na segunda etapa do estudo. Nela, fez-se os calculos das estruturas eletronicas usando a aproximacao de supercelulas nos compostos de GdAg e NdAg dopados com o atomo de Ce, garantindo que esse substituisse um atomo de terra rara nas supercelulas cristalinas montadas para determinar no Ce o campo hiperfino magnetico e suas componentes geradoras. Os compostos de GdAg e NdAg (dopados com Ce), respectivamente, tiveram suas celulas cristalinas montadas ferromagnetica e antiferromagneticamente. Utilizou-se a polarizacao orbital (DFT+U) nos eletrons da camada 4f das terras raras (excluindo-se o atomo de Gd que nao apresenta momento angular). Dessa forma, em ambos os sistemas foi possivel fazer varias simulacoes, nas quais a camada 4f do atomo de Ce foi populada de maneiras diferentes, afim de se obter varios valores de momento angular e com isso diversos resultados de campo hiperfino orbital foram conseguidos; assim, automaticamente o campo magnetico hiperfino tambem assumiu diferentes valores. Escolheu-se os sub-estados da camada 4f do Ce para serem simulados por meio da regra de Hund. Como esperado o campo hiperfino magnetico orbital gerado na camada 4f e a principal componente do campo hiper¯no total no atomo de Ce e ele apresenta sinal contrario µa componente de contato. Apesar dos resultados teoricos do campo hiperfino magnetico terem consideravel discrepancia dos resultados experimentais, pode-se verificar que o unico eletron da camada 4f do atomo de Ce (nos dois compostos) possivelmente esta em um dos seguintes sub-estados da camada 4f: ml = ¡2, ml = ¡1 ou ainda uma combinacao dos dois. / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

Made available in DSpace on 2014-10-09T12:37:52Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:08:50Z (GMT). No. of bitstreams: 1 11262.pdf: 2088807 bytes, checksum: e62f93356490df3bf8bfb2ab45b5ce42 (MD5) / Tese (Doutoramento) / IPEN/T / Instituto de Pesquisas Energeticas e Nucleares - IPEN/CNEN-SP

Made available in DSpace on 2014-10-09T12:34:26Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:09:48Z (GMT). No. of bitstreams: 0 / O presente trabalho realiza a investigação de interações hiperfinas em amostras de óxido de zinco dopado com metais de transição por meio da técnica de Correlação Angular γ - γ Perturbada (CAP), baseada em interações hiperfinas. Para a realização das medidas, utilizou-se núcleos de prova radioativos de 111In -> 111 Cd que decaem através da cascata gama 171-245keV com nível intermediário de 245keV (I = 5+/2, Q = 0.83b, T1/2 = 84.5ns). Inicialmente, amostras de óxido de zinco dopadas com diferentes metais de transição foram confeccionadas por meio de um processo sol-gel para a obtenção de amostras óxidas. Realizou-se, então, o processo de caracterização destas amostras por meio de diferentes técnicas (Difração de Raios-X, Microscopia Eletrônica de Varredeura e Espectroscopia EDS) onde se sucedeu a investigação de interações hiperfinas (por meio da técnica CAP) a fim de se obter maior compreensão a respeito das interações quadrupolares elétricas presentes nas amostras, bem como a possibilidade da existência de comportamento ferromagnético à temperatura ambiente, aspecto este que vem sendo intensamente investigado, e que é de elevado interesse no que diz repeito à futuras aplicações. Os resultados obtidos foram analisados e discutidos em face dos modelos e das informações encontradas na literatura. As discussões foram realizadas em função das diferentes temperaturas de medida, tratamentos térmicos, tamanho das partículas, tipo e concentração de elementos dopantes, possibilitando uma discussão detalhada bem como a interpretação física dos resultados obtidos, apresentando-se as respectivas conclusões. / Tese (Doutoramento) / IPEN/T / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

Evolved stars and planetary nebulae are rich and varied sites of molecule and dust formation. These objects undergo dramatic mass loss which ultimately enriches the interstellar medium. In this thesis, a number of studies, outlined below, have been undertaken to better understand the chemical and physical properties of these diverse objects. A molecular line survey of a sample of evolved stars and planetary nebulae has been carried out using the Mopra radio telescope, Australia. Transitions with hyperfine structure have been fitted to constrain optical depths. The population diagram method was applied to determine the rotation temperatures of molecules which had multiple transitions available. Column densities have been calculated for all detected species and isotopic ratios measured where possible. The results include the corroboration of the classification of II Lup as a J-type star. The 89.087 GHz HCN maser was detected in IRAS 15082-4808 for the first time from the aforementioned survey, bringing the total number of detections of this maser to ten. The velocity shift of this maser has been measured at −2.0+/-0.9 km/s. Drawing on literature data in addition to the survey data, the variation of maser intensity with pulsation phase has been investigated across all sources for the first time. Comparing these masers with model atmospheres constrains the formation region to between 2 and 4 stellar radii. CO in the circumstellar envelope of II Lup has been modelled using the radiative transfer codes GASTRoNOoM, and ComboCode. The models have demonstrated that a ‘standard’ smooth model does not satisfactorily reproduce the combined CO observations of PACS, JCMT, Mopra and APEX. Two potential solutions are proposed: a discontinuous temperature model, requiring the presence of an efficient cooling molecule that is most effective in the region 75-200 R*, or a variable mass loss model that requires a factor of ten increase inmass loss in the same region. Zinc abundances, a proxy for iron abundances, have been determined for a sample of Galactic planetary nebulae using the [Zn IV] 3.625 μm line. O++/O has been shown to be a reliable ionisation correction factor for Zn3+ from Cloudy photoionisation models. The majority of the sample are sub-solar in [Zn/H] and enriched in [O/Zn]. Zinc abundances as functions of Galactocentric distance have also been investigated and no evidence for a trend has been found.

<p>This thesis is based on a selection of six different experimental techniques used for studies in atomic and molecular physics. The techniques analysed in the thesis are compared to find similarities in strategies and ways to avoid sources of error.</p><p>Paper 1 deals with collision based spectroscopy with 60 keV Xe6+ ions on sodium and argon gas targets. Information on energy of Rydberg states in Xe5+ is unveiled by optical spectroscopy in the wavelength range from vacuum ultraviolet (VUV) to visible. In paper 2, the fast ion-beam laser spectroscopy (FIBLAS) is adapted for measuring hyperfine structure of barium isotopes in an isotopically pure ion-beam. This techniques involves changing the isotope during the measurement to minimize sources of error in measurement and enhance the signal from lesser abundant isotopes. The FIBLAS technique is used in paper 3 to study samarium ions. The ions are optically pumped and the recorded optical nutation is used to measure transition probabilities. This technique eludes the difficulties inherent in relative intensity measurements of all the radiative transitions from an excited state. In Paper 4, optical emission spectroscopy is used in the VUV region to study noble gas mixture discharges. The source of the emission bands near the resonance lines of krypton and xenon are found to be heteronuclear dimers. In paper 5, radiation from a pulsed argon plasma with admixture of nitrogen is studied with time resolved spectroscopy in the VUV and ultraviolet wavelength ranges to investigate the mechanism of energy transport. A metastable state of atomic argon is found to be an important source of energy to many radiative processes. In Paper 6, photoelectron spectroscopy (PES) on thiophene, on 3-bromothiophene and on 3,4-dibromothiophene using time-of-flight photoelectron-photoelectron coincidence technique and conventional PES to investigate the onset of double ionisation compared to the onset of single ionisation in molecules.</p>

O presente trabalho realiza a investigação de interações hiperfinas em amostras de silício monocristalino através da técnica de Correlação Angular &gamma;-&gamma; Perturbada (CAP), baseada em interações hiperfinas. Para a realização das medidas, utilizou-se núcleos de prova radioativos de 111In -> 111Cd que decaem através da cascata gama 177-245keV com nível intermediário de 245keV (I = 5+/2 , Q = 0.83b, T1/2 = 84.5ns). As amostras foram confeccionadas utilizando vários métodos de inserção de núcleos de prova, possibilitando maior compreensão acerca dos impactos gerados por cada um destes métodos nas medidas CAP. As técnicas de implantação iônica, difusão e evaporação foram cuidadosamente investigadas ressaltando-se suas particularidades. Realizou-se então, um estudo acerca das concentrações de defeitos intrínsecos em função de vários processos de tratamento térmico. Finalmente, foi feita uma análise comparativa para os vários métodos de inserção dos núcleos de prova. Realizou-se, também, medidas CAP em silício monocristalino dopado com fósforo através do processo NTD. A altíssima uniformidade de dopagem associada a este método aliada à inexistência de medidas para este tipo de material ressaltam a relevância dos resultados obtidos. Estes resultados são então comparados com os resultados da literatura para amostras dopadas através de métodos convencionais apresentando-se as respectivas conclusões. / In the present work, a microscopic investigation of hyperfine interactions in single crystal silicon samples was carried out by means of Perturbed Angular &gamma;-&gamma; Correlation technique (PAC), which is based in hyperfine interactions. In order to achieve these measurements, it was used 111In ->111Cd radioactive probe nuclei, which decay through the well known &gamma; cascade 177-245keV with an intermediate level of 245keV (I = 5+/2 , Q = 0.83b , T1/2 = 84.5ns). The samples were prepared using diferent probe nuclei insertion methods, making possible to increase our understanding on the impact generated by each of these techniques in PAC measurements. Ion implantation, difusion and evaporation were carefully investigated giving emphasis on its characteristics and particularities. Then, it was made a study about the concentration of intrinsic defects as function of several annealing processes. Finally, a comparative analysis was made for all these probe nuclei insertion methods. This work also accomplished PAC measurements in single crystal silicon doped with phosphorus by means of NTD method, carried out in a research nuclear reactor. The extremely high doping uniformity allied to the non-existence of previous measurements in these materials emphasize the importance of the results obtained. These results are then compared with literature results for samples doped by conventional methods presenting the respective conclusions.

This thesis is based on a selection of six different experimental techniques used for studies in atomic and molecular physics. The techniques analysed in the thesis are compared to find similarities in strategies and ways to avoid sources of error. Paper 1 deals with collision based spectroscopy with 60 keV Xe6+ ions on sodium and argon gas targets. Information on energy of Rydberg states in Xe5+ is unveiled by optical spectroscopy in the wavelength range from vacuum ultraviolet (VUV) to visible. In paper 2, the fast ion-beam laser spectroscopy (FIBLAS) is adapted for measuring hyperfine structure of barium isotopes in an isotopically pure ion-beam. This techniques involves changing the isotope during the measurement to minimize sources of error in measurement and enhance the signal from lesser abundant isotopes. The FIBLAS technique is used in paper 3 to study samarium ions. The ions are optically pumped and the recorded optical nutation is used to measure transition probabilities. This technique eludes the difficulties inherent in relative intensity measurements of all the radiative transitions from an excited state. In Paper 4, optical emission spectroscopy is used in the VUV region to study noble gas mixture discharges. The source of the emission bands near the resonance lines of krypton and xenon are found to be heteronuclear dimers. In paper 5, radiation from a pulsed argon plasma with admixture of nitrogen is studied with time resolved spectroscopy in the VUV and ultraviolet wavelength ranges to investigate the mechanism of energy transport. A metastable state of atomic argon is found to be an important source of energy to many radiative processes. In Paper 6, photoelectron spectroscopy (PES) on thiophene, on 3-bromothiophene and on 3,4-dibromothiophene using time-of-flight photoelectron-photoelectron coincidence technique and conventional PES to investigate the onset of double ionisation compared to the onset of single ionisation in molecules.

Made available in DSpace on 2014-10-09T12:35:09Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:00:32Z (GMT). No. of bitstreams: 0 / Dissertação (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP

Made available in DSpace on 2014-10-09T12:34:00Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:01:05Z (GMT). No. of bitstreams: 0 / Tese (Doutoramento) / IPEN/D / Instituto de Pesquisas Energéticas e Nucleares - IPEN-CNEN/SP

Made available in DSpace on 2014-10-09T12:28:05Z (GMT). No. of bitstreams: 0 / Made available in DSpace on 2014-10-09T14:01:21Z (GMT). No. of bitstreams: 0 / Dissertacao (Mestrado) / IPEN/D / Instituto de Pesquisas Energeticas e Nucleares - IPEN-CNEN/SP