Mit Hilfe der Dichtefunktionaltheorie wurden magnetische Eigenschaften an 3d Elementen und Legierungen und 5f Verbindungen untersucht. Dabei wurde auf die Wichtigkeit von Orbitalpolarisationskorrekturen eingegangen und diese näher erörtert. Im ersten Anwendungsteil wurden magnetische Momente und die Magnetokristalline Anisotropie Energie an 3d Elementen untersucht. Des Weiteren wurden FeCo Legierungen als mögliche Bestandteile in der Festplattenindustrie diskutiert. Im letzten Abschnitt wurden Uranverbindungen in Hinsicht auf Ihre Orbitalpolarisation untersucht.:1 Introduction 1 2 Theoretical Considerations 5 2.1 Quantum Mechanics Applied to Solids . . . . . . . . . . . . . . . 6 2.2 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . 7 2.2.1 non-Relativistic DFT . . . . . . . . . . . . . . . . . . . . 7 2.2.1.1 Hohenberg and Kohn . . . . . . . . . . . . . . . 7 2.2.1.2 Kohn-Sham Equations . . . . . . . . . . . . . . 10 2.2.1.3 Local Density Approximation and More . . . . 12 2.2.2 Relativistic DFT . . . . . . . . . . . . . . . . . . . . . . . 13 2.3 FPLO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16 2.4 Magneto-Crystalline Anisotropy Energy . . . . . . . . . . . . . . 18 2.5 Disorder within DFT . . . . . . . . . . . . . . . . . . . . . . . . 20 3 Orbital Polarisation in DFT 23 3.1 Hund’s Rules in DFT . . . . . . . . . . . . . . . . . . . . . . . . 24 3.2 An Introduction to OPC and DFT . . . . . . . . . . . . . . . . . 25 3.2.1 OPC Brooks . . . . . . . . . . . . . . . . . . . . . . . . . 25 3.2.2 OPC Eschrig . . . . . . . . . . . . . . . . . . . . . . . . . 26 4 Transition Metals 39 4.1 Fe, Co, and Ni . . . . . . . . . . . . . . . . . . . . . . . . . . . . 40 4.1.1 Calculational Details . . . . . . . . . . . . . . . . . . . . 40 4.1.2 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 41 4.1.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . 47 4.2 Fe1−xCox . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 50 4.2.1 Introduction . . . . . . . . . . . . . . . . . . . . . . . . . 50 4.2.2 Fixed Spin Moment Calculations . . . . . . . . . . . . . . 50 4.2.3 Epitaxial Bain Path . . . . . . . . . . . . . . . . . . . . . 51 4.2.4 Calculational Details . . . . . . . . . . . . . . . . . . . . 54 4.2.5 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59 4.2.6 LSDA vs. GGA . . . . . . . . . . . . . . . . . . . . . . . 69 4.2.7 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . 70 5 Uranium Compounds 75 5.1 UX, with X = (N, P, As, Sb, O, S, Se, and Te) . . . . . . . . 77 5.1.1 UN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 78 5.1.2 UX . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81 5.1.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 5.2 UM2, with M = (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) 90 5.2.1 Calculational Details . . . . . . . . . . . . . . . . . . . . 90 5.2.2 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 90 5.2.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . 96 5.3 UAsSe, USb2 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 97 5.3.1 Calculational Details . . . . . . . . . . . . . . . . . . . . 97 5.3.2 Results . . . . . . . . . . . . . . . . . . . . . . . . . . . . 98 5.3.3 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . 100 6 Summary and Outlook 101 A Definitions i A.1 Spherical Harmonics . . . . . . . . . . . . . . . . . . . . . . . . . i A.2 Other Definitions Used in Text . . . . . . . . . . . . . . . . . . . ii B Input Parameters for the Racah Parameter iii B.1 d-Shells . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . iii B.2 f-Shells . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . v Biblography vi Acknowledgement xxiv Versicherung xxvii

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The thesis Prison Privatization in the United States: The Limits and Consequences of the Transfer of Public Power into Private Hands analyzes selected consequences of prison privatization in the United States. Although the prison privatization in the US is considered a modern phenomenon, the private sector was involved in corrections from the very early history of the US. Therefore, the thesis introduces the history and philosophy of private sector involvement in corrections. The thesis then examines the factors that led to the decision to privatize prisons, namely overcrowding of prisons, other political factors, and so-called PIE-program that enabled interstate trade with prisoner-made goods. Further, it provides detailed statistics to illustrate the steep rise in the prison population. It also addresses the question of cost-savings and efficiency and it provides examples of specific factors that influence economic performance of private prisons. Important part is dedicated to the growth of prison-industrial complex characterized by the overlapping interests of bureaucracy, politicians and private prison companies that lead to increased pressure to maintain or increase the prison population. In the final chapter, the thesis analyzes the consequences such as increasing tax burden; demographic...

The purpose of this quantitative case study was to address the problem of domestic terrorism facing the United States. This concern led to a comprehensive examination of historical documents that focused on the temporal evolution of the problem beginning with the Carter administration and continuing through the Obama administration. The conceptual foundation centered on resolving the research question and validating three hypotheses directed at qualifying the escalation of domestic incidents of terrorism. This led to developing a behavioral model to assist law enforcement agencies in combating the issue of domestic terrorism. Bivariate and clustering statistical analysis validated the data while qualifying the demographics of the various typologies of U.S. domestic terrorists. The use of case study analysis, which drew on historical documents for evidence, considered the evolution of various groups, motivations, their ideologies, and goals. These variables were compared to successes and failures of relevant federal policies. The lack of understanding and oversight that led to an escalation of the number of incidents was also evaluated. Using ethical and scientific guidelines and protocols, the study’s findings promote the need for future research and highlight the dangers of repeating the past. By developing a behavioral model, this study gives law enforcement a valuable tool for resolving domestic terrorism. Additional considerations relate to future policy implications and the course of future research.

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The purpose of this study has been to determine the nature and extent of educational opportunity offered to prison inmates in the Texas Department of Corrections, and as far as is possible, to evaluate the effectiveness of the program. Both primary and secondary data were used. Primary data were obtained by correspondence and personal interviews with TDC officials and staff members. Secondary data were obtained from annual reports submitted to the Texas Prison Board and the Board of Pardons and Paroles by the Department of Welfare, of which the Educational Department is a branch, from the Echo, prison inmate publication, and from mimeographed material prepared by prison officials.

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