Application of the tight-binding electronic structure method to study defect formation and optical absorption in covalently bonded materials

Tight-binding or linear combination of atomic orbitals is a method for computing the electronic structure of materials. Like Density Functional Theory (DFT), it depends on the single electron approximation, but is significantly less expensive because it includes parameters from DFT, other ab-initio methods, and experiments. In terms of the system sizes usually studied in materials behavior computation, tight-binding bridges the distance and time domains between those typically covered by density functional theory (DFT) and classical molecular dynamics (MD) where the interactions between atoms are given by a pre-determined function, and the quantum mechanical nature of electrons is not accounted for. In order to account for the quantum mechanical nature of electrons, the Schrodinger equation has to be solved for the electron wavefunction. The Schrodinger equation is a second order differential equation;one can think of it as a laplacian (∇2) with inhomogeneities of the type 1|r| and other potentials, which themselves depend on the wavefunction (or charge density) and whose functional form is determined by several approximations. This is the problem solved by DFT, where in the ideal case, a complete continuous orthogonal basis set is used to solve the Schrodinger equation self-consistently. However, the basis set necessarily has to be discrete and finite, and convergence suffers because of the type and spatial extent of the inhomogeneity (1r type potentials).For many materials, specially insulators and semiconductors, it is often more convenient to assume a basis set centered around atoms - i.e. by assuming that a bond is a perturbation of an atom[52], we can write the electronic wavefunction of real crystals in terms of atomic orbitals. We may then solve the DFT problem on a small system of atoms with this type of basis set, and obtain values of various interactions between orbitals of atoms. These values become parameters that can be used with tight-binding, and have the potential to scale the quantum mechanical treatment of electrons to computations involving hundreds of thousands of atoms. Traditionally, experimental results have also been used to determine parameters for tight-binding. In this thesis, we present several applications of and extensions to the tight-binding method. After a brief description of the tight-binding method in chapter 1, we apply tight-binding to smaller, heterogeneous unit cells in chapters 2 and 3. In particular, we use tight-binding calculations as a part of total energy computation, and use it to get an insight into the kinetics of defect formation in chapter 2. Then in chapter 3, we compute the rates of optical absorption and individual atomic contributions to total absorption. Then in chapter 4, we present past work and our own developments that allow us to scale the applications in chapters 2 and 3 to larger system sizes, where tight-binding as a method is most promising

PERAN DINAS LINGKUNGAN HIDUP KABUPATEN TIMOR TENGAH UTARA (TTU) DALAM MENATA KOTA KEFAMENANU SEBAGAI BENTUK DUKUNGAN TERHADAP PROGRAM 100 HARI KERJA BUPATI DAN WAKIL BUPATI

Proses perencanaan tata ruang merupakan rangkaian tahapan kegiatan mulai dari pengumpulan data pendukung, pengolahan data sampai dengan penetapan zona peruntukan ruang dan penyelenggaraan tata ruang Kota bertujuan untuk mewujudkan ruang wilayah nasional yang aman, nyaman, produktif, dan berkelanjutan dengan mengembangkan tata ruang (kota) dalam suatu lingkungan yang dinamis serta tetap memelihara kelestarian lingkungan hidup. Pemanfaatan ruang dilakukan dalam penggunaan ruang harus sesuai dengan peruntukannya. Bupati dan Wakil Bupati terpilih Kabupaten Timor Tengah Utara (TTU) periode 2021-2024 menjalankan program 100 hari kerja, yang di fokuskan pada penataan birokrasi dan Tata Kota. Khusus dalam program Penataan Kota, Bupati dan Wakil Bupati melibatkan media massa, pihak-pihak lain seperti pengusaha, BUMN dan BUMD, dan melibatkan Organisasi Perangkat Daerah (OPD) terkait, untuk secara bersinergi bekerja sama dalam program mewujudkan Kota Kefamenanu sebagai Kota Sari. Salah satu OPD yang sangat mendukung program 100 hari kerja Bupati dan Wakil Bupati adalah Dinas Lingkungan Hidup Kabupaten TTU dan peran Dinas Lingkungan Hidup dalam menata Kota Kefamenanu adalah Pembersihan Lingkungan dan Penataan Taman. Bentuk dukungan Dinas Lingkungan Hidup terhadap program 100 hari kerja Bupati dan Wakil adalah penyediaan sarana dan prasarana, penyediaan tenaga kerja, pengawasan terhadap tenaga kerja dan pembinaan terhadap tenaga kerja

Etiology of Urolithiasis in Children

Background and Aim: Urinary stones are a common problem among children that causespain, dysuria, and other complications, including urinary tract obstruction and infection.The prevalence of urinary stones in children has been increasing in recent decades.Since the causes of urolithiasis in children differ in various geographical regions, withdiverse ethnic backgrounds and popular nutritional habits changing over time, wedesigned this study to update the identifiable etiologies of urinary stones in childrenyounger than 14 years in Northwest Iran.Methods: This cross-sectional study was conducted on 144 children with urinary stoneswho were referred to Tabriz Children’s Hospital, Tabriz City, Iran, from March 2018to September 2020. To determine the main causes of urolithiasis, such as metabolicdisorders, urinary tract infections, and anatomical abnormalities, several variables,including age, sex, and results of ultrasound examination, urine analysis and biochemicaltests, urine culture, and blood gas analysis, were collected, analyzed, and interpreted.Results: In this study, 90 boys and 54 girls with an average age of 11.75 (ranged:1-160) months were included. The most common causes of urolithiasis were metabolicor biochemical disorders in 67 cases (46.5%), mainly hypercalciuria followed byhyperoxaluria, anatomical abnormalities in 10 children (7%), and urinary tractinfections in 3 patients (2.1%). Dehydration leading to excessive urine concentrationin 87 children (60.4%) was the most common condition associated with urolithiasis inthe studied children.Conclusion: Regarding the high prevalence of metabolic disorders, especiallyhypercalciuria in children with urolithiasis, these disorders should be considered forpreventive, diagnostic, and therapeutic measures

The effect of financial ratios on auditor opinion in the companies listed on TSE

The present study evaluated the relation between 15 financial ratios with auditors’ opinion. 184 companies listed in TSE during 2005 to 2010 were investigated. The present study used Kolmogrov-Smirnov technique to investigate the distribution difference of independent variables in dependent variable groups. Then, Kendall’s and Spearman and Mann-Whitney tests were applied to investigate the relation between the variables. In addition, the Discriminant analysis was applied to find the best predictor model. The results of the study showed that the distribution of the independent variables with different opinions were not similar mostly. The main hypotheses of the study were a) the distribution of the independent variables in dependent variable groups was not uniform. b) The financial ratios of the companies had significant relation with auditor opinion. c) By financial ratios, a model to predict the auditor opinion is designed and the results of the study showed that in hypothesis a) the distribution of the variables was different in two types of opinions and the study hypothesis was supported. In hypothesis b) based on Kendall’s and Spearman correlation coefficient, there was no significant relation between current ratio, quick ratio and invoice turnover ratio with the auditor opinion. All the variables had negative relation with auditor opinion. It means that by the increase of these ratios in capital structure, it is possible that the opinion is adverse. Based on Mann-Whitney test, the current ratio, quick ratio, invoice turnover ratio of the study hypothesis is rejected. The distribution of the variables in two populations was uniform and other variables were supported and had significant relation with auditor opinion. The results of Discriminant analysis in hypothesis c) Showed that based on the study, only with two financial ratios (“earnings per share”, “Fixed asset turnover”) a mode with accuracy rate 64.1% for prediction of auditor opinion was provided.

The effect of financial ratios on auditor opinion in the companies listed on TSE

The present study evaluated the relation between 15 financial ratios with auditors’ opinion. 184 companies listed in TSE during 2005 to 2010 were investigated. The present study used Kolmogrov-Smirnov technique to investigate the distribution difference of independent variables in dependent variable groups. Then, Kendall’s and Spearman and Mann-Whitney tests were applied to investigate the relation between the variables. In addition, the Discriminant analysis was applied to find the best predictor model. The results of the study showed that the distribution of the independent variables with different opinions were not similar mostly. The main hypotheses of the study were a) the distribution of the independent variables in dependent variable groups was not uniform. b) The financial ratios of the companies had significant relation with auditor opinion. c) By financial ratios, a model to predict the auditor opinion is designed and the results of the study showed that in hypothesis a) the distribution of the variables was different in two types of opinions and the study hypothesis was supported. In hypothesis b) based on Kendall’s and Spearman correlation coefficient, there was no significant relation between current ratio, quick ratio and invoice turnover ratio with the auditor opinion. All the variables had negative relation with auditor opinion. It means that by the increase of these ratios in capital structure, it is possible that the opinion is adverse. Based on Mann-Whitney test, the current ratio, quick ratio, invoice turnover ratio of the study hypothesis is rejected. The distribution of the variables in two populations was uniform and other variables were supported and had significant relation with auditor opinion. The results of Discriminant analysis in hypothesis c) Showed that based on the study, only with two financial ratios (“earnings per share”, “Fixed asset turnover”) a mode with accuracy rate 64.1% for prediction of auditor opinion was provided.

Conceptualising capabilities and value co-creation in a digital business ecosystem (DBE): a systematic literature review

Digital Business Ecosystem (DBE) is a topical concept for business organisations to collaborate in driving product or service innovation. DBE is supported by digital technologies which aim to create and co-create values among the participated business organisations. For achieving successful collaboration, business organisations need to understand their capabilities that lead to value creation. This approach is vital for a business organisation to benefit from the values co-created when collaborating with others. Failing to do so will cause inefficient collaboration. However, there is a lack of capability and value co-creation studies in the DBE context. Therefore, this paper aims to conceptualise capabilities and value co-creation through a systematic literature review. We analysed the findings by thematic analysis. The review results produced a set of research themes surrounding the capability and value co-creation concepts. The research themes contribute to informing future avenues in digital business ecosystem research

The effect of financial ratios on auditor opinion in the companies listed on TSE

The present study evaluated the relation between 15 financial ratios with auditors’ opinion. 184 companies listed in TSE during 2005 to 2010 were investigated. The present study used Kolmogrov-Smirnov technique to investigate the distribution difference of independent variables in dependent variable groups. Then, Kendall’s and Spearman and Mann-Whitney tests were applied to investigate the relation between the variables. In addition, the Discriminant analysis was applied to find the best predictor model. The results of the study showed that the distribution of the independent variables with different opinions were not similar mostly. The main hypotheses of the study were a) the distribution of the independent variables in dependent variable groups was not uniform. b) The financial ratios of the companies had significant relation with auditor opinion. c) By financial ratios, a model to predict the auditor opinion is designed and the results of the study showed that in hypothesis a) the distribution of the variables was different in two types of opinions and the study hypothesis was supported. In hypothesis b) based on Kendall’s and Spearman correlation coefficient, there was no significant relation between current ratio, quick ratio and invoice turnover ratio with the auditor opinion. All the variables had negative relation with auditor opinion. It means that by the increase of these ratios in capital structure, it is possible that the opinion is adverse. Based on Mann-Whitney test, the current ratio, quick ratio, invoice turnover ratio of the study hypothesis is rejected. The distribution of the variables in two populations was uniform and other variables were supported and had significant relation with auditor opinion. The results of Discriminant analysis in hypothesis c) Showed that based on the study, only with two financial ratios (“earnings per share”, “Fixed asset turnover”) a mode with accuracy rate 64.1% for prediction of auditor opinion was provided.

Power - Aware Resource Management for Sensor - Actor Networks

Mobile sensor actuator networks have been applied in a wide range of real-world applications. Because nodes in sensor networks are powered by batteries, two major problems arise. First, the nodes do not last long because of limited power supply. Second, only limited amount of data can be transferred if proper mobility strategies are not designed. In this research, we propose the concept of pipelining of mobile nodes to asynchronously transfer and relay data in the network. Through a number of simulations we examine the design tradeoff of performance and energy cost. Performance evaluation through simulations has been conducted by number of mobile nodes. The proposed pipelining strategy yields three major benefits. First, as the number of mobile nodes increases, rate of data transfer increases. Second, energy required per data transfer decreases. Finally, life time of the network increases compared to traditional non-pipelining mobility strategy.Computer Science Departmen

Effects of Armed Conflict on Agricultural Markets and Post-conflict Engagement of Women in Export-led Agriculture in Nepal

Nepal entered into a new era after ending 10 years of civil war through signing the Comprehensive Peace Agreement (CPA) between the government and the rebel radical Maoist party in November, 2006. Women’s positions were constitutionally secured and space widened for the engagement of women in the broad social, political and economic spheres. Therefore, the post-conflict context provided tremendous opportunities for women to engage in high value commercial agricultural business. The main objectives of the study were a) to examine the effects of armed conflict on agricultural markets, and b) to analyse the state of women’s engagement in high value agricultural exports and its role in market revival. This study involved qualitative research to analyse women’s engagement in commercial agriculture with a specific focus on the marketing of large cardamom (Amomum Subulatum Roxb.), which does not include the small cardamom (Elettaria Cardamomum, Maton). The main finding of this study is the proactive engagement of women in high value, low volume commercial agriculture and its positive contribution to the social, economic and political spheres at individual, households and community levels in Nepal. Women were recognised more in society once they engaged in commercial agriculture especially when they were members of cooperatives and in the position of sanctioning the loans as members of the executive committee to local people (including men). They were also offered political positions in the party structures. They were, comparatively, economically stronger and independent. However, while the government’s efforts were appreciated they were not able to secure better prices for the cash crops and tackle the disease problem. Women were not able to secure a better price in the study area due to lack of up-to-date market price information. Further, in the past 7-10 years their cardamom plants suffered heavily from disease (appearance of black spots on leaves, shrinking, and gradually drying of the leaves which people locally called Chhirke-Furke) affecting production