No description available.

Polycrystalline Zn1-xCrxO (0.01 ≤ x ≤ 0.09) samples synthesized by solid state reaction technique were sintered at different temperatures following slow step sintering schedule. Structural, micro-structural, optical, magnetic properties and homogeneity were investigated using suitable characterisation techniques. Cr2O3 and CrO2 phases have been detected in the XRD patterns and Raman spectra of Zn1-xCrxO samples with x ≥ 0.05. Photoluminescence study has indicated improved optical property of the samples compared to undoped ZnO. While low percentage Cr doped samples showed diamagnetic behaviour, higher percentage doped samples (≥ 5%) exhibited ferromagnetic, paramagnetic and anti-ferromagnetic behaviours depending upon the sintering temperatures. The magnetic properties have been analysed through Electron Spin Resonance study. A g-value of 1.97 indicates Cr in +3 valence state in doped ZnO system. Presence of Cr3+ and Cr4+ in ZnO is understood to facilitate super exchange interactions to promote ferromagnetism at room temperature. ESR study shows improved magnetic homogeneity achieved by slow step sintering process. / Physics / M. Sc. (Physics)

O presente trabalho teve como objetivo utilizar a técnica nuclear de Correlação Angular γ-γ Perturbada (CAP) para a medida de interações hiperfinas em filmes finos e amostras em pó de óxidos semicondutores SnO2 e TiO2 puros e dopados com metais de transição para uma investigação sistemática de defeitos estruturais e do magnetismo sob o ponto de vista atômico tendo como principal motivação a candidatura à aplicação desses óxidos em spintrônica. O trabalho também teve como foco a preparação e caracterização das amostras por meio de técnicas convencionais, como difração de raios X, microscopia eletrônica de varredura, espectroscopia de energia dispersiva e medidas de magnetização. Amostras puras dos filmes foram medidas mediante a variação sistemática da temperatura de tratamento térmico e do campo magnético aplicado. Tais medidas foram realizadas no HISKP, na Universidade de Bonn (Rheinische Friedrich-Wilhelms-Universität Bonn), através de implantação de íons de 111In(111Cd) ou 181Hf(181Ta); no IPEN, por sua vez, essas medidas foram realizadas após a difusão dos mesmos núcleos de prova. Outra parte das medidas CAP foram feitas através de implantação de íons de 111mCd(111Cd) e 117Cd(117In) no Isotope Mass Separator On-Line (ISOLDE) do Centre Européen Recherche Nucléaire (CERN). As medidas foram realizadas nos intervalos de temperatura de 8 K a 1173 K. Para análise de ferromagnetismo, medidas foram feitas à temperatura ambiente com e sem aplicação de campo magnético externo. Após a comparação dos resultados das medidas macroscópicas e atômicas das amostras, foi possível concluir que há uma correlação entre os defeitos, o magnetismo e a mobilidade dos portadores de carga nos semicondutores aqui estudados. Um passo adiante na busca de semicondutores, cujo ordenamento magnético possibilite o seu uso na eletrônica baseada em spin. Alguns resultados já foram publicados, incluindo resultados obtidos na Universidade de Bonn durante o período de doutorado sanduíche [1-7]. / This study aimed the use of nuclear technique Perturbed γ-γ Angular Correlation Spectroccopy (PAC) to measure the hyperfine interactions in thin films and powder samples of SnO2 and TiO2 pure and doped with transition metals to obtain a systematic investigation of defects and magnetism from an atomic point of view with the main motivation the application in spintronics. The work also focused on the preparation and characterization of samples by conventional techniques such as X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy and magnetization measurements. Pure samples of the films were measured by the systematic variation of thermal treatment and applied magnetic field. These measurements were performed in HISKP at the University of Bonn (Rheinische Friedrich-Wilhelms-Universität Bonn) using 111In(111Cd) or 181Hf (181Ta); at IPEN, in turn, these measurements were performed after the diffusion of the same probe nuclei. Another part of PAC measurements were carried out using 111mCd(111Cd) and 117Cd (117In) in Isotope Mass Separator On-Line (ISOLDE) at Centre Européen Recherche Nucléaire (CERN). The measurements were performed from 8 K to 1173 K. After comparing results from macroscopic techniques with those from PAC, it was concluded that there is a correlation between the defects, magnetism and the mobility of charge carriers in semiconductors studied here. A step forward in the search for semiconductors, whose magnetic ordering allows its use in electronics based on spin. Some results have been published, including results obtained at the University of Bonn for the sandwich doctorate period [1-7].

Foram avaliados 25 reservatórios de água dos equipos odontológicos da Clínica de Dentística/Endodontia da FOB/USP com relação à presença de micro-organismos e a ação do ultrassom (US) na remoção do biofilme. Amostras de 10ml de água foram obtidas e alíquotas de 25l in natura e diluída até 10-4 foram semeadas pela técnica da gota nos meios: R2A Agar (R2A), Plate Count Agar (PCA), Peptona Diluída (PD) e Sabouraud Dextrose Agar com cloranfenicol a 1% (SDA), incubadas a 24º C por 72 horas. A água dos reservatórios foi descartada e 500 ml de água destilada esterilizada foi adicionada, sendo submetidos à ação do ultrassom (US) por 15 minutos, seguidos do mesmo procedimento descrito anteriormente. As colônias de bactérias foram quantificadas e os fungos foram identificados por micro-cultivo. A média da detecção de UFC/ml antes e após o US foi de 173.787 e 15.841 para o R2A, 104.873 e 3.034 para o PCA e de 245.824 e 8.231 para o PD. A média de fungos foi de 52,4 antes e 19,2 UFC/ml após ação do US. Fungos foram detectados em 20 reservatórios antes e em 12 deles após uso do US. O Penicillium sp apresentou prevalência de 36% nos reservatórios de água avaliados. Os resultados obtidos permitem concluir que o US foi eficiente em desestruturar o biofilme, embora não o elimine por completo, apresentando maior efetividade na desestruturação de bactérias. / A total of 25 waterline unit reservoirs of the odontological sets from the Dentistry/Endodontic Clinic of FOB/USP were assessed, in relation to the presence of microorganisms and the ultrasound action (US) on the biofilm removal. Waterline samples of 10ml were obtained from aliquots of 25l in natura and diluted until 10-4, then, they were spread using the dripping technique on the means: R2A Agar (R2A), Plate Count Agar (PCA), diluted Peptone (DP) and Sabouraud Dextrose Agar with cloranfenicol at 1% (SDA), being incubated at 24º C for 72 hours. The waterline units of the reservoirs were discarded and 500 ml of sterilized distilled water was added, submitted to ultrasound action (US) for 15 minutes, following the same procedure described afore. The bacteria colonies were quantified and the fungi were identified through micro-culture. The average of detection of UFC/ml before and after US was 173.787 and 15.841 for R2A, 104.873 and 3.034 for PCA and of 245.824 and 8.231 for PD. The fungi average was 52,4 before and 19,2 UFC/ml after the action of US. Fungi were detected in 20 reservoirs before and 12 after using US. Penicillium sp showed a prevalence of 36% in the waterline reservoirs assessed. The results obtained, led to the conclusion that US was efficient to break the structure of the biofilm, although it did not eliminate it completely, showing more effectiveness to break the bacteria structure.

Made available in DSpace on 2016-04-28T20:16:25Z (GMT). No. of bitstreams: 1 2007- Luiz Figueira Pinto.pdf: 1581116 bytes, checksum: 36931ba33454d8c934e6419c55b06974 (MD5) Previous issue date: 2007-12-13 / Palicourea marcgravii (Pm) is the most important toxic plant in Brazil. It is responsible for about half of all bovine deaths by natural poisoning in the country. The poisoning has a hyperacute evolution resulting in sudden death, which is attributed to the monofluoroacetic acid. This substance has high toxicity to several mammals, including humans. The homeopathic therapeutics uses ultra-highly diluted and dynamized solutions and there is enough evidence to investigate them as possible protection against poisonings. The aims of the present work were to compare the toxic effects of aqueous (AE) and hydroalcoholic (mother tincture - MT) extracts of Pm in rats, evaluate the effects of ultra-highly diluted and dynamized solutions (Pm 6CH and Pm 30CH) over the development of tolerance to the toxic effects of Pm and evaluate clinical, necroscopic and histopathological alterations in nonintoxicated rats treated with these solutions. AE and MT groups were formed of 10 animals each which received the extract in doses of 0.4g/kg, 0.8g/kg, 2g/kg and 4g/kg, intragastrically. The UD6EA and UD30EA groups were formed of five rats each, which received respectively 1 mL of Pm 6CH e Pm 30CH solutions, by oral route, three times a day, for eight days. Then, they were intoxicated with 2g/kg of Pm aqueous extract, intragastrically and received the correspondent ultra-highly diluted and dynamized preparations hourly until death. The UD6 and UD30 groups were formed of five rats each and received respectively 1 mL of Pm 6CH and Pm 30CH, orally, three times a day for 63 days. The animals were evaluated using clinical parameters, including the direct observation of their behavior at the open field and at the elevated plus-maze, and the study of the macro and microscopic lesions. Hyperacute death occurred after administration of the doses of 0.4g/kg, 0.8g/kg, 2g/kg e 4g/kg. In the AE group, prostration and nervous hyperexcitability followed or not by convulsive crisis were observed. In the MT group, the animals presented marked nervous depression without convulsion. Hepatic congestion and evidence of cardiac dilation were observed in the necropsy. Hydropic vacuolar degeneration of the renal distal convoluted tubules and congestion of several organs were observed in the histopathological examination. The latencies for the emergence of the first clinical signs, the convulsions and death occurrence were different in the animals of groups AE1 (Pm 2g/kg), UD6EA and UD30EA, but was considered inadequate the animals amount. Groups UD6 and UD30 did not show any clinical, behavioral, necroscopical or histopathological differences when compared to the control group. The conclusions were that the aqueous extract causes nervous excitability and convulsions while the mother tincture causes nervous depression. There is cumulative effect of the toxic substances present in the plant, and there is not evidence that the ultra-highly diluted and dynamized preparation increases the tolerance to Pm intoxication. / A Palicourea marcgravii (Pm), a planta t?xica mais importante no Brasil, ? respons?vel por cerca da metade das mortes por intoxica??o natural em bovinos no Pa?s. A intoxica??o cursa com evolu??o superaguda e morte s?bita, atribu?da ao ?cido monofluoroac?tico, subst?ncia de alta toxidez para diversos mam?feros, inclusive o homem. A terap?utica homeop?tica emprega solu??es ultradilu?das e dinamizadas e h? evid?ncias suficientes para explor?-la como poss?vel prote??o contra intoxica??es. Os objetivos deste trabalho foram comparar os efeitos t?xicos dos extratos aquoso (EA) e hidro-alco?lico (tintura-m?e - TM) de Pm em ratos e avaliar o efeito das solu??es ultradilu?das e dinamizadas (Pm 6CH e Pm 30CH) sobre a toler?ncia e a??o t?xica da planta e avaliar a ocorr?ncia de altera??es cl?nicas, necrosc?picas e histopatol?gicas em ratos n?o-intoxicados tratados com essas solu??es. O EA, a TM, a Pm 6CH e a Pm 30CH foram administrados a 49 ratos distribu?dos em seis grupos-teste; dois grupos adicionais foram mantidos como controle. Os grupos EA e TM foram constitu?dos por 10 animais cada, que receberam doses que variaram de 0,4g/kg, 0,8g/kg, 2g/kg e 4g/kg. Os grupos UD6EA e UD30EA foram constitu?dos por cinco ratos cada e receberam 1mL das solu??es Pm 6CH e Pm 30CH, respectivamente, por via oral, tr?s vezes ao dia, e ap?s oito dias 2g/kg do extrato aquoso de Pm, por via intrag?strica. Os grupos UD6 e UD30, constitu?dos por cinco ratos cada, receberam 1mL de Pm 6CH e Pm 30CH, respectivamente, por via oral, tr?s vezes ao dia, durante 63 dias. Os animais foram avaliados por par?metros cl?nicos, comportamentais (campo aberto e labirinto em cruz elevado), achados de necropsia e exames histopatol?gicos. Ocorreu morte superaguda com as doses de 0,4g/kg, 0,8g/kg, 2g/kg e 4g/kg. No grupo EA observaram-se prostra??o e hiperexcitabilidade nervosa, seguida, ou n?o, por crise convulsiva e no grupo TM depress?o nervosa acentuada, sem convuls?o. Havia ainda p?los eri?ados, dispn?ia, cianose de extremidades, e hipotermia. ? necropsia observaram-se f?gado congesto e dilata??o card?aca e pelo exame histopatol?gico, degenera??o hidr?picovacuolar em t?bulos contornados distais dos rins e congest?o em v?rios ?rg?os. Houve diferen?as nas lat?ncias para o aparecimento dos primeiros sinais cl?nicos, de convuls?o e ocorr?ncia de morte entres os grupos UD30EA, UD6EA e EA1 (Pm 2g/kg), mas o numero de animais foi considerado pequeno para se atribuir efeito protetor das solu??es ultradilu?das e dinamizadas ? intoxica??o pela planta. Os grupos UD6 e UD30 n?o apresentaram diferen?as cl?nicas, comportamentais ou necrosc?picas em compara??o com o grupo controle. Conclui-se que o extrato aquoso produz excitabilidade nervosa e convuls?o e a tintura-m?e depress?o nervosa, que h? efeito acumulativo e que as solu??es ultradilu?das e dinamizadas n?o induziram aumento ponderal da toler?ncia aos efeitos t?xicos da Pm e n?o produziram altera??es no estado de sa?de dos animais sadios.

Entre as diferentes formas empregadas para o preparo de amostras orgânicas visando a determinação de elementos inorgânicos, uma alternativa que foi avaliada neste trabalho foi a digestão assistida por radiação microondas empregando ácidos diluídos. Estudos recentes demonstram ser essa uma alternativa eficiente no tocante à solubilização de elementos minerais para determinação por técnicas espectroscópicas. No entanto, a eficiência deste procedimento depende das características originais da amostra. Neste enfoque, a eficiência da decomposição foi avaliada, considerando-se as características originais das amostras e a caracterização dos produtos finais presentes na solução após a decomposição. Amostras de tecido vegetal (soja em gãos e Paspalum) e de tecido animal (sangue e vísceras de bovino), utilizando misturas oxidantes em diferentes concentrações ácidas foram digeridas em forno por radiação microondas com cavidade. A eficiência das decomposições, avaliada a partir da determinação dos teores de carbono orgânico residual e da recuperação de minerais. A caracterização original das amostras, realizada a partir da determinação dos teores de proteína bruta (PB), gordura (EE), carbono original (CHN-S), efetuada com o intuito de correlacionar essas características com os compostos remanescentes após as digestões. As soluções residuais foram caracterizadas inicialmente por técnica espectroscópica (RMN de 1H) para identificar os principais compostos orgânicos remanescentes. Após os primeiros resultados, estudos para separação FORAM realizados por cromatografia líquida de alta eficiência com detecção por ultravioleta. Em seguida os produtos de reação foram, correlacionados com a composição química inicial das amostras. / Microwave-assisted with diluted acids is an alternative to sample preparation of organic samples owing inorganic elements solubilization for spectroscopic techniques determination. The efficiency of this procedure depends on the sample?s original characteristics. In this way, the decomposition efficiency was evaluated considering the sample?s original characteristics and the final products presents in the solution after decomposition. Grains of soybean and samples of forage, bovine blood, and bovine viscera were digested in cavity-microwave oven using oxidants mixtures in different acid concentrations. The decomposition efficiency was evaluated from residual organic carbon determination and mineral recovery by inductively coupled plasma optical emission spectrometry. The original sample characterization was performed from crude protein amount, fatty, and original carbon. In order to identify the main remaining organic compounds, the residual solutions were firstly characterized by spectroscopy technique (1H NMR), with the identification of typical nitro-, aliphatic- and aromatic- compounds. Studies concerning separation of nitrobenzoic acids isomers were performed by HPLC-UV, by using reversal phase chromatography with C18 as stationary phase and H2O:acetonitrile:methanol (75:20:5) + 0.05% TFA as mobile phase. The use of diluted acids proved to be useful and recommended alternative, reducing the reagents volume and consequently the variability of the residues provided by the decomposition process. Comparing the digested solutions with the original sample composition, biological matrix with structural amino acids, proteins and lipids produced nitrobenzoic acid isomers and other organic compounds provided from the cleavage in chemical bonds.

O presente trabalho teve como objetivo utilizar a técnica nuclear de Correlação Angular γ-γ Perturbada (CAP) para a medida de interações hiperfinas em filmes finos e amostras em pó de óxidos semicondutores SnO2 e TiO2 puros e dopados com metais de transição para uma investigação sistemática de defeitos estruturais e do magnetismo sob o ponto de vista atômico tendo como principal motivação a candidatura à aplicação desses óxidos em spintrônica. O trabalho também teve como foco a preparação e caracterização das amostras por meio de técnicas convencionais, como difração de raios X, microscopia eletrônica de varredura, espectroscopia de energia dispersiva e medidas de magnetização. Amostras puras dos filmes foram medidas mediante a variação sistemática da temperatura de tratamento térmico e do campo magnético aplicado. Tais medidas foram realizadas no HISKP, na Universidade de Bonn (Rheinische Friedrich-Wilhelms-Universität Bonn), através de implantação de íons de 111In(111Cd) ou 181Hf(181Ta); no IPEN, por sua vez, essas medidas foram realizadas após a difusão dos mesmos núcleos de prova. Outra parte das medidas CAP foram feitas através de implantação de íons de 111mCd(111Cd) e 117Cd(117In) no Isotope Mass Separator On-Line (ISOLDE) do Centre Européen Recherche Nucléaire (CERN). As medidas foram realizadas nos intervalos de temperatura de 8 K a 1173 K. Para análise de ferromagnetismo, medidas foram feitas à temperatura ambiente com e sem aplicação de campo magnético externo. Após a comparação dos resultados das medidas macroscópicas e atômicas das amostras, foi possível concluir que há uma correlação entre os defeitos, o magnetismo e a mobilidade dos portadores de carga nos semicondutores aqui estudados. Um passo adiante na busca de semicondutores, cujo ordenamento magnético possibilite o seu uso na eletrônica baseada em spin. Alguns resultados já foram publicados, incluindo resultados obtidos na Universidade de Bonn durante o período de doutorado sanduíche [1-7]. / This study aimed the use of nuclear technique Perturbed γ-γ Angular Correlation Spectroccopy (PAC) to measure the hyperfine interactions in thin films and powder samples of SnO2 and TiO2 pure and doped with transition metals to obtain a systematic investigation of defects and magnetism from an atomic point of view with the main motivation the application in spintronics. The work also focused on the preparation and characterization of samples by conventional techniques such as X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy and magnetization measurements. Pure samples of the films were measured by the systematic variation of thermal treatment and applied magnetic field. These measurements were performed in HISKP at the University of Bonn (Rheinische Friedrich-Wilhelms-Universität Bonn) using 111In(111Cd) or 181Hf (181Ta); at IPEN, in turn, these measurements were performed after the diffusion of the same probe nuclei. Another part of PAC measurements were carried out using 111mCd(111Cd) and 117Cd (117In) in Isotope Mass Separator On-Line (ISOLDE) at Centre Européen Recherche Nucléaire (CERN). The measurements were performed from 8 K to 1173 K. After comparing results from macroscopic techniques with those from PAC, it was concluded that there is a correlation between the defects, magnetism and the mobility of charge carriers in semiconductors studied here. A step forward in the search for semiconductors, whose magnetic ordering allows its use in electronics based on spin. Some results have been published, including results obtained at the University of Bonn for the sandwich doctorate period [1-7].

<p>The present thesis deals with the application of <i>ab-initio</i> electronic structure calculations based on density functional theory for material design.</p><p>The correlation between magnetic properties and electronic structures has been investigated in detail for diluted magnetic semiconductors (DMS), which have promising application for spintronics devices. The point defects, acting as electron donor or electron acceptor, have been studied for their key role in mediating the long ranged ferromagnetic interaction between transition metal (TM) ions. The electron holes induced by electron acceptor are completely spin polarized in semiconductor and exhibit a very significant efficiency to the ferromagnetic coupling between TM ions. While the electron donor shows a negative effect to the ferromagnetism in the system. The common trend of magnetic interaction and electron charge transfer between TM ions and electron acceptors or electron donators have been outlined. The Coulomb correlation <i>U</i> of <i>d</i> electrons, which could change the energy levels of TM <i>d</i> band respective to the host semiconductor band, also shows a significant influence on the magnetic behavior in DMS. </p><p>The crystallography phase transition under high pressure has also been studied for the iron doped with light element, carbon. Our calculated results show that interstitial carbon defect has little effect on the iron's bcc to hcp phase transition under high pressure. The other carbon iron phases, like Fe₃C, has also been studied in a wide pressure range.</p><p>We also present a first-principles description on the temperature dependence of elastic constant for solids. The total temperature effects are approximated as a sum of two separated parts, the thermal expansion contribution, which gives the normal linearly decreasing effect on the elastic constant with increasing temperature, and the electronic band contribution, which could lead anomalous behavior for thermal elastic constants.</p>

Ink-jet printing offers an ideal answer to the emerging trends and demands of depositing at ambient temperatures picoliter droplets of oxide solutions into functional thin films and device components with a high degree of pixel precision. It is a direct single-step mask-free patterning technique that enables multi-layer and 3D patterning. This method is fast, simple, easily scalable, precise, inexpensive and cost effective compared to any of other methods available for the realization of the promise of flexible, and/or stretchable electronics of the future on virtually any type of substrate. Because low temperatures are used and no aggressive chemicals are required for ink preparation, ink-jet technique is compatible with a very broad range of functional materials like polymers, proteins and even live cells, which can be used to fabricate inorganic/organic/bio hybrids, bio-sensors and lab-on-chip architectures. After a discussion of the essentials of ink-jet technology, this thesis focuses particularly on the art of designing long term stable inks for fabricating thin films and devices especially oxide functional components for electronics, solar energy conversion, opto-electronics and spintronics. We have investigated three classes of inks: nanoparticle suspension based, surface modified nanoparticles based, and direct precursor solution based. Examples of the films produced using these inks and their functional properties are: 1) In order to obtain magnetite nanoparticles with high magnetic moment and narrow size distribution in suspensions for medical diagnostics, we have developed a rapid mixing technique and produced nanoparticles with moments close to theoretical values (APL 2011 and Nanotechnology 2012). The suspensions produced have been tailored to be stable over a long period of time. 2)In order to design photonic band gaps, suspensions of spherical SiO2 particles were produced by chemical hydrolysis (JAP 2010 and JNP 2011 - not discussed in the thesis). 3) Using suspension inks, (ZnO)1-x(TiO2)x composite films have been printed and used to fabricate dye sensitized solar cells (JMR 2012). The thickness and the composition of the films can be easily tailored in the inkjet printing process. Consequently, the solar cell performance is optimized. We find that adding Ag nanoparticles improves the ‘metal-bridge’ between the TiO2 grains while maintaining the desired porous structure in the films. The photoluminescence spectra show that adding Ag reduces the emission intensity by a factor of two. This indicates that Ag atoms act as traps to capture electrons and inhibit recombination of electron-hole pairs, which is desirable for photo-voltaic applications. 4) To obtain and study room temperature contamination free ferromagnetic spintronic materials, defect induced and Fe doped MgO and ZnO were synthesized ‘in-situ’ by precursor solution technique (preprints). It is found that the origin of magnetism in these materials (APL 2012 and MRS 2012) is intrinsic and probably due to charge transfer hole doping. 5) ITO thin films were fabricated via inkjet printing directly from liquid precursors. The films are highly transparent (transparency &gt;90% both in the visible and IR range, which is rather unique as compared to any other film growth technique) and conductive (resistivity can be ~0.03 Ω•cm). The films have nano-porous structure, which is an added bonus from ink jetting that makes such films applicable for a broad range of applications. One example is in implantable biomedical components and lab-on-chip architectures where high transparency of the well conductive ITO electrodes makes them easily compatible with the use of quantum dots and fluorescent dyes. In summary, the inkjet patterning technique is incredibly versatile and applicable for a multitude of metal and oxide deposition and patterning. Especially in the case of using acetate solutions as inks (a method demonstrated for the first time by our group), the oxide films can be prepared ‘in-situ’ by direct patterning on the substrate without any prior synthesis stages, and the fabricated films are stoichiometric, uniform and smooth. This technique will most certainly continue to be a versatile tool in industrial manufacturing processes for material deposition in the future, as well as a unique fabrication tool for tailorable functional components and devices. / <p>QC 20120907</p>

The present thesis deals with the application of ab-initio electronic structure calculations based on density functional theory for material design. The correlation between magnetic properties and electronic structures has been investigated in detail for diluted magnetic semiconductors (DMS), which have promising application for spintronics devices. The point defects, acting as electron donor or electron acceptor, have been studied for their key role in mediating the long ranged ferromagnetic interaction between transition metal (TM) ions. The electron holes induced by electron acceptor are completely spin polarized in semiconductor and exhibit a very significant efficiency to the ferromagnetic coupling between TM ions. While the electron donor shows a negative effect to the ferromagnetism in the system. The common trend of magnetic interaction and electron charge transfer between TM ions and electron acceptors or electron donators have been outlined. The Coulomb correlation U of d electrons, which could change the energy levels of TM d band respective to the host semiconductor band, also shows a significant influence on the magnetic behavior in DMS. The crystallography phase transition under high pressure has also been studied for the iron doped with light element, carbon. Our calculated results show that interstitial carbon defect has little effect on the iron's bcc to hcp phase transition under high pressure. The other carbon iron phases, like Fe3C, has also been studied in a wide pressure range. We also present a first-principles description on the temperature dependence of elastic constant for solids. The total temperature effects are approximated as a sum of two separated parts, the thermal expansion contribution, which gives the normal linearly decreasing effect on the elastic constant with increasing temperature, and the electronic band contribution, which could lead anomalous behavior for thermal elastic constants.