The correlation of structure and electronic properties near the surface of transition metal oxides

The strong couplings between different degrees of freedom are believed to be responsible for novel and complex phenomena discovered in transition metal oxides (TMOs). The physical complexity is directly responsible for their tunability. Creating surfaces/interfaces add an additional ' man-made' twist, approaching the quantum phenomena of correlated materials. ^ The dissertation focused on the structural and electronic properties in proximity of surface of three prototype TMO compounds by using three complementary techniques: scanning tunneling microscopy, angle-resolved photoelectron spectroscopy and low energy electron diffraction, particularly emphasized the effects of broken symmetry and imperfections like defects on the coupling between charge and lattice degrees of freedom. ^ Ca1.5Sr0.5RuO4 is a layered ruthenate with square lattice and at the boundary of magnetic/orbital instability in Ca2-xSrxRuO4. That the substitution of Sr 2+ with Ca2+ causing RuO6 rotation narrows the dxy band width and changes the Fermi surface topology. Particularly, the γ(dxy) Fermi surface sheet exhibited hole-like in Ca1.5Sr0.5RuO4 in contrast to electron-like in Sr2RuO4, showing a strong charge-lattice coupling. ^ Na0.75CoO2 is a layered cobaltite with triangular lattice exhibiting extraordinary thermoelectric properties. The well-ordered CoO2-terminated surface with random Na distribution was observed. However, lattice constants of the surface are smaller than that in bulk. The surface density of states (DOS) showed strong temperature dependence. Especially, an unusual shift of the minimum DOS occurs below 230 K, clearly indicating a local charging effect on the surface. ^ Cd2Re2O7 is the first known pyrochlore oxide superconductor (Tc ∼ 1K). It exhibited an unusual second-order phase transition occurring at TS1 = 200 K and a controversial first-order transition at TS2 = 120 K. While bulk properties display large anomalies at TS1 but rather subtle and sample-dependent changes at TS2, the surface DOS near the EF show no change at T s1 but a substantial increase below TS2---a complete reversal as the signature for the transitions. We argued that crystal imperfections, mainly defects, which were considerably enhanced at the surface, resulted in the transition at TS2. ^

Quantum transition state theory and solving a first order master equation for complex reactions numerically

The field of chemical kinetics is an exciting and active field. The prevailing theories make a number of simplifying assumptions that do not always hold in actual cases. Another current problem concerns a development of efficient numerical algorithms for solving the master equations that arise in the description of complex reactions. The objective of the present work is to furnish a completely general and exact theory of reaction rates, in a form reminiscent of transition state theory, valid for all fluid phases and also to develop a computer program that can solve complex reactions by finding the concentrations of all participating substances as a function of time. To do so, the full quantum scattering theory is used for deriving the exact rate law, and then the resulting cumulative reaction probability is put into several equivalent forms that take into account all relativistic effects if applicable, including one that is strongly reminiscent of transition state theory, but includes corrections from scattering theory. Then two programs, one for solving complex reactions, the other for solving first order linear kinetic master equations to solve them, have been developed and tested for simple applications.

A software tool that generates symbolic model verifier (SMV) input language from a predicate transition net

The purpose of this research was to apply model checking by using a symbolic model checker on Predicate Transition Nets (PrT Nets). A PrT Net is a formal model of information flow which allows system properties to be modeled and analyzed. The aim of this thesis was to use the modeling and analysis power of PrT nets to provide a mechanism for the system model to be verified. Symbolic Model Verifier (SMV) was the model checker chosen in this thesis, and in order to verify the PrT net model of a system, it was translated to SMV input language. A software tool was implemented which translates the PrT Net into SMV language, hence enabling the process of model checking. The system includes two parts: the PrT net editor where the representation of a system can be edited, and the translator which converts the PrT net into an SMV program.

Mand – to Tact Training Transfer Acquisition Rates in Children Diagnosed with Autism Spectrum Disorder with Limited Verbal Skills

Autism Spectrum Disorder () is defined as “the presence of severe and pervasive impairments in reciprocal social interaction and in verbal and nonverbal communication skills” (Diagnostic & Statistical Manual, 2000). It is estimated that 1 in 68 children across the United States are diagnosed with ASD. One of the most common delays that children diagnosed with ASD experience are language delays. Children with ASD that have a language delay will often develop maladaptive behaviors as a result of poor communication skills (Carr & Durand, 1985). The failure to develop mand acquisition in typical fashion results in behaviors ranging from social withdrawal to self-injurious behaviors (Cooper et. al, 2007). A lack of a strong tact repertoire can further impede and complicate the learning of other necessary components of language due to the inability to successfully label items and events in the physical environment of the child. The purpose of this study is to replicate with a reversal in verbal operant training of the procedures described in Wallace et al. (2006) in which two children with ASD underwent tact training to facilitate the formation of mands; essentially this study aims to accomplish mand training first to establish as tact. It is hypothesized that mand training will result in a greater repertoire of tacts due to strength of the relationship between mands and the control over the social environment (Cooper et al., 2007). The two children in the study will be taught to mand items that will be ranked in order of preference via stimulus preference assessment. This study is of great importance due to the indispensable value of effective social communication skills. Data gathered on improving communication skills is of great value to the ASD community as the implications for functional skills result in better communication with family and greater control of individual functioning.

Mand – to Tact Training Transfer Acquisition Rates in Children Diagnosed with Autism Spectrum Disorder with Limited Verbal Skills

Autism Spectrum Disorder () is defined as “the presence of severe and pervasive impairments in reciprocal social interaction and in verbal and nonverbal communication skills” (Diagnostic & Statistical Manual, 2000). It is estimated that 1 in 68 children across the United States are diagnosed with ASD. One of the most common delays that children diagnosed with ASD experience are language delays. Children with ASD that have a language delay will often develop maladaptive behaviors as a result of poor communication skills (Carr & Durand, 1985). The failure to develop mand acquisition in typical fashion results in behaviors ranging from social withdrawal to self-injurious behaviors (Cooper et. al, 2007). A lack of a strong tact repertoire can further impede and complicate the learning of other necessary components of language due to the inability to successfully label items and events in the physical environment of the child. The purpose of this study is to replicate with a reversal in verbal operant training of the procedures described in Wallace et al. (2006) in which two children with ASD underwent tact training to facilitate the formation of mands; essentially this study aims to accomplish mand training first to establish as tact. It is hypothesized that mand training will result in a greater repertoire of tacts due to strength of the relationship between mands and the control over the social environment (Cooper et al., 2007). The two children in the study will be taught to mand items that will be ranked in order of preference via stimulus preference assessment. This study is of great importance due to the indispensable value of effective social communication skills. Data gathered on improving communication skills is of great value to the ASD community as the implications for functional skills result in better communication with family and greater control of individual functioning.