Analysis of Occupational Therapy Students' Pedagogical Practices for the Forging of Professional Identity and Development of Professional Intelligence: A Scoping Review.

Pedagogical practices contribute to enhancing professional intelligence which is an indicator of maturity and development of professional identity. The research guiding question was: What are the pedagogical practices involved in occupational therapy students' professional identity formation? A scoping review using a six-stage methodological framework was used to capture a variety of evidence describing how professional identity has been conceptualised and integrated into the occupational therapy curriculum while noticing a link to professional intelligence. Databases included were: Ovid MEDLINE, CINAHL, PsycINFO, ProQuest ERIC, Scopus, Web of Science, CSIC, Dialnet, PubMed, Pubmed Central, OTDBASE and Scielo. Qualitative content analysis was used to categorise learning outcomes into five components of professional identity that were associated with the pedagogical practices identified in the studies. n = 58 peer-reviewed journal articles were recorded. The articles were classified as intervention studies (n = 31; 53.4%), reviews (n = 12; 20.7%) and theoretical articles (n = 15; 25.9%). To ensure the feasibility of collecting and reporting results, we narrowed the focus to n = 31 intervention studies that provided information on pedagogical practices and learning outcomes on professional identity forging in students. This scoping review illustrates the variety of contexts in which students learn, the multiple dimensions of identity establishment, and the variety of pedagogical practices. These findings can be used to adapt and design focused formative curricula that support the development of professional identity.

Exploring Occupational Therapists' Professional Identity: A Q-Method Study.

(1) Background: This study examines the nature of the rarely studied factors of the professional identity from an occupational therapist's perspective. (2) Methods: Q-methodology was applied to identify the different perspectives. Participants were selected through a non-probability sampling procedure in the whole Spanish territory. Different assessment tools were considered, in order to develop an ad hoc tool which had 40 statements classified into four categories. A factor analysis was performed by applying Ken-Q analysis v.1.0. (3) Results: Thirty-seven occupational therapists participated in the study. Their diverse approaches revealed different perspectives that influence the professional identity of occupational therapists: professional identity, due to referents, a grey field on professional identity, reaffirming a common professional identity, the role of education and mentors on professional identity and the outcome of ongoing training, in order to develop the abovementioned identity. (4) Conclusions: Once the different aspects of the professional identity have been understood, future educational initiatives can be designed to adapt curricula to the professional scene.

Influencias del confinamiento por COVID-19 sobre la salud mental en estudiantes de grado de terapia ocupacional / Influências do confinamento COVID-19 na saúde mental de estudantes de graduação em terapia ocupacional / Influences of COVID-19 lockdown on mental health in occupational therapy undergrad students

Resumen Introducción Los años de universidad son un periodo de desarrollo crucial para la transición de la adolescencia a la adultez, por eso existe una creciente preocupación sobre la salud mental de los estudiantes. El COVID-19 puso en situación de vulnerabilidad a esta población, con aumento del riesgo de depresión, ansiedad o estrés. Objetivo Aunque los estudios sobre los efectos de la pandemia y sus consecuencias sobre la salud mental se publican de manera exponencial, existen pocos centrados en estudiantes de ciencias de la salud. Por ello, se enfoca esta temática en estudiantes de Grado en Terapia Ocupacional para explorar los efectos sobre la salud mental en la etapa de confinamiento inicial. Método Partiendo de la hipótesis de que el confinamiento ha podido poner en situación vulnerable a los estudiantes universitarios, se realizó un estudio cuantitativo longitudinal con estudiantes del Grado de Terapia Ocupacional en base a los cuestionarios General Health Questionnaire (GHQ-28), Patient Health Questionnaire (PHQ-9), Escala de Felicidad Subjetiva (SHS) y la Escala de Desesperanza de Beck. Resultados Los resultados mostraron una mejoría en las diferentes escalas entre los años 2019 y 2020, con relaciones estadísticamente significativas entre el estado de confinamiento y una reducción del riesgo de depresión a su finalización. Conclusiones Esta relación sugiere dudas sobre la temporalidad y la medición de los resultados siendo posible queque el confinamiento tuviera aspectos positivos en algunas de las dimensiones de la salud mental, dada su relación con la falta de aislamiento social en muchos casos, el establecimiento de rutinas y la reincorporación a la docencia presencial.

Resumo Introdução Os anos universitários são um período de desenvolvimento crucial para a transição da adolescência para a idade adulta, razão pela qual é crescente a preocupação com a saúde mental dos estudantes. A COVID-19 coloca esta população numa situação vulnerável, com risco acrescido de depressão, ansiedade ou stress. Objetivo Embora estudos sobre os efeitos da pandemia e suas consequências na saúde mental sejam publicados de forma exponencial, poucos são os voltados para estudantes de ciências da saúde. Por este motivo, aborda-se esta temática em alunos de graduação em terapia ocupacional para explorar os efeitos na saúde mental em fase inicial de confinamento. Método Partindo da hipótese de que o confinamento tem sido capaz de colocar estudantes universitários em situação de vulnerabilidade, foi realizado um estudo quantitativo longitudinal com estudantes do Curso Graduação em Terapia Ocupacional com base no General Health Questionnaire (GHQ-28), Patient Health Questionnaire (PHQ-9), Escala de Felicidade Subjetiva (SHS) e Escala de Desesperança de Beck. Resultados Os resultados mostraram uma melhora nas diferentes escalas entre os anos de 2019 e 2020, com relações estatisticamente significativas entre o estado de confinamento e a redução do risco de depressão ao final. Conclusão Esta relação sugere dúvidas sobre a temporalidade e a mensuração dos resultados, sendo possível que o confinamento tenha tido aspectos positivos em algumas das dimensões da saúde mental, dada sua relação com a falta de isolamento social, em muitos casos, o estabelecimento de rotinas e o retorno ao ensino presencial.

Abstract Introduction The university years are a crucial period of development for the transition from adolescence to adulthood, which is why there is a growing concern for the mental health of students. COVID-19 places this population in a vulnerable situation, with an increased risk of depression, anxiety, or stress. Objective Although studies on the effects of the pandemic and its consequences on mental health are published exponentially, few studies focus on students in health sciences. Therefore, we aimed the approach of these issues regarding undergraduates from the Degree of Occupational Therapy to explore the effects of the national lockdown on mental health. Method Based on the hypothesis that confinement may have made university students vulnerable, a quantitative longitudinal study was conducted with students of the Occupational Therapy Degree based on the General Health Questionnaire (GHQ-28), Patient Health Questionnaire (PHQ-9), Subjective Happiness Scale (SHS) and Beck's Scale of Hopelessness (BSH). Results The results showed an improvement in the different scales between 2019 and 2020, with statistically significant relationships between the state of confinement and a reduction in the risk of depression at its end. Conclusions This relationship suggests doubts about the temporality and measurement of the results since it is possible that confinement had positive aspects in some of the dimensions of mental health, given its relationship with the lack of social isolation in many cases, the establishment of routines and the return to face-to-face teaching.

La educación interprofesional en el desarrollo de la identidad profesional en terapia ocupacional: una revisión de alcance / A educação interprofissional no desenvolvimento da identidade profissional em terapia ocupacional: uma revisão de escopo / Interprofessional education in the development of professional identity in occupational therapy: a scoping review

Resumen Objetivo analizar el desarrollo histórico, la naturaleza y el volumen de la literatura científica de la Investigación sobre Educación Interprofesional en terapia ocupacional, así como los tipos de intervenciones que se desarrollan. Método Se utilizó un scoping review con un marco metodológico de cuatro etapas para capturar la evidencia que describe cómo las Investigación sobre Educación Interprofesional y la identidad profesional ha sido conceptualizada e integradas en la terapia ocupacional. Las bases de datos incluidas fueron MEDLINE, EMBASE, PubMed, Pubmed Central, ERIC, PsychInfo, Cinahl, Ciberindex, Dialnet, Scopus, Web of Science, Cochrane y Scielo. Como criterios de inclusión los artículos debían describir conceptos relacionados con la terapia ocupacional y otras disciplinas, identidad profesional y la educación interprofesional en estudiantes y/o profesionales. Del listado final se analizaron las variables: información demográfica, objetivo/propósito del estudio, detalles metodológicos, tipos de intervenciones realizadas y resultados/hallazgos principales. Resultados 18 artículos cumplieron los criterios y 16 se tuvieron en cuenta para la síntesis cualitativa. Predomina la investigación universitaria (92,3%). El 75% de la muestra de las investigaciones se concentra en estudiantes. La investigación mixta representa el 50% del estudio. Las intervenciones más numerosas en Investigación sobre Educación Interprofesional son prácticas en el aula (62,5%) frente a prácticas de campo (37,5%). Conclusión este estudio muestra la fortaleza de las prácticas ligadas a la educación interprofesional y su vínculo para desarrollar la identidad profesional. La formación de colaboración interprofesional en comparación con la educación clínica tradicional, aumenta la identidad profesional a través de la autoeficacia percibida de los estudiantes.

Resumo Objetivo analisar o desenvolvimento histórico, a natureza e o volume da produção científica sobre pesquisa em educação interprofissional em terapia ocupacional, bem como os tipos de intervenções que são desenvolvidas. Método Uma revisão de escopo com uma estrutura metodológica de quatro estágios foi usada para capturar evidências que descrevem como a pesquisa em educação interprofissional e a identidade profissional foram conceituadas e integradas à terapia ocupacional. As bases de dados incluídas foram MEDLINE, EMBASE, PubMed, Pubmed Central, ERIC, PsychInfo, Cinahl, Ciberindex, Dialnet, Scopus, Web of Science, Cochrane e Scielo. Como critérios de inclusão, os artigos deveriam descrever conceitos relacionados à terapia ocupacional e outras disciplinas, identidade profissional e educação interprofissional em estudantes e/ou profissionais. Da lista final, foram analisadas as variáveis: informações demográficas, objetivo/finalidade do estudo, detalhes metodológicos, tipos de intervenções realizadas e principais resultados/achados. Resultados 18 artigos atenderam aos critérios e 16 foram considerados para a síntese qualitativa. Predomina a pesquisa universitária (92,3%). 75% da amostra da pesquisa se concentra nos alunos. A pesquisa mista representa 50% do estudo. As intervenções mais numerosas na Pesquisa em Educação Interprofissional são as práticas de sala de aula (62,5%) em oposição às práticas de campo (37,5%). Conclusão este estudo mostra a força das práticas vinculadas à educação interprofissional e seu vínculo com o desenvolvimento da identidade profissional. O treinamento interprofissional colaborativo, em comparação com a educação clínica tradicional, aumenta a identidade profissional por meio da autoeficácia percebida pelos alunos.

Abstract Objective To analyze the historical development, nature, and volume of scientific literature on Interprofessional Education Research in occupational therapy, as well as the types of interventions carried out. Method A scoping review was used with a four-stage methodological framework to capture evidence describing how Interprofessional Education Research and professional identity has been conceptualized and integrated into occupational therapy. The databases included were MEDLINE, EMBASE, PubMed, Pubmed Central, ERIC, PsychInfo, Cinahl, Ciberindex, Dialnet, Scopus, Web of Science, Cochrane, and Scielo. As inclusion criteria, articles had to describe concepts related to occupational therapy and other disciplines, professional identity, and interprofessional education in students and/or professionals. From the final list, the following variables were analyzed: demographic information, study objective/purpose, methodological details, types of interventions carried out, and main results/findings. Results 18 articles met the criteria and 16 were considered for qualitative synthesis. University research predominated (92.3%). 75% of the research sample focuses on students. Mixed research represents 50% of the study. The most numerous interventions in Interprofessional Education Research are in-class practices (62.5%) versus field practices (37.5%). Conclusion This study shows the strength of practices linked to interprofessional education and their link to developing professional identity. Interprofessional collaboration training compared to traditional clinical education increases professional identity through perceived self-efficacy of students.

Impact of Burnout on Daily Activities from an Occupational Therapy Perspective: A Serial Mediation Model with the IDA Scale.

BACKGROUND: Burnout syndrome is one of the most frequent health complications among workers. Acknowledging the work perspective as something basic and essential in a person's life means that this disorder can have huge implications in their most basic daily activities. METHODS: A cross-sectional, quantitative observational design was conducted with data from Spanish workers. A serial mediation model was applied to study the relationship between daily activities and burnout syndrome. For this purpose, the IDA scale was developed. CONCLUSIONS: The results show us that peoples' work situation has an impact on their daily life. There is quantitative evidence of the impact on daily life occupations and how it further decreases the levels of health and well-being of the person, on their independence and, consequently, on their quality of life.

Perspectiva de género sobre las ocupaciones de hombres y mujeres durante la posguerra en Asturias / Gender perspective of men and women occupations during post-war in Asturias

Objetivos: en el presente estudio, se pretendió indagar sobre los tipos de ocupaciones durante el periodo franquista, exactamente durante la posguerra, como medio de conocer la clasificación y las diferencias entre géneros de las actividades cotidianas de la época y observar la evolución de la perspectiva de género hasta la actualidad. Métodos: se eligió una metodología de enfoque cualitativo. Se realizó una comparación entre hombres y mujeres para conocer la perspectiva de género de la época. El enfoque se clasificó como fenomenológico, para profundizar y describir las experiencias vividas sobre un acontecimiento, que corresponde con las vivencias de las personas durante el periodo de posguerra. Se recogieron, mediante entrevistas semiestructuradas, los testimonios de 6 personas que cumplían con los criterios de inclusión. Resultados: los discursos se clasificaron en tres categorías de entorno social y contexto cultural, ocupaciones y contexto temporal, para mostrar la influencia de estas en la perspectiva de género en el día a día. Conclusiones: el periodo de posguerra limitó y obstaculizó las opciones ocupacionales, de hombres, mujeres, niños y niñas, en sus actividades de la vida diaria, y la vida cotidiana estaba condicionada por la ideología del régimen. Esta situación dio lugar a una situación de injusticia, desequilibrio y apartheid ocupacional, en la que las actividades de la vida diaria se vieron restringidas por factores de género. (AU)

Objective: The aim of this study is to investigate the types of occupations during Franco’s dictatorship, specifically during the postwar years, in order to determine the classification and differences between genders in the daily activities of that time and observe the evolution of the gender perspective to date. Methods: Using qualitative methods, we compared men and women to know the gender perspective of that period of time. The approach was classified as phenomenological, with the aim to deepen and describe the experiences of an event, corresponding to the experiences of people during the postwar period. The testimonies of 6 people who met the inclusion criteria were gathered applying semi- structured interviews. Results: The narratives were sorted out into three categories: social environment and cultural context, occupations and temporal context, to investigate how these categories influenced the gender perspective on a day-to-day basis. Conclusions: The postwar period constrained and hindered the occupational options of men, women, boys and girls, in their activities of daily life, and daily life was conditioned by Franco's regime ideology. This situation gave rise to a situation of injustice, imbalance and “occupational apartheid”, in which the activities of daily life were heavily restricted by gender factors. (AU)

Risk and Protective Factors of Mental Health Conditions: Impact of Employment, Deprivation and Social Relationships.

This study looks into the relationship between mental health and social exclusion scenarios, paying special attention to employment-related factors. Previous studies have shown the relationship between mental health, social exclusion and poverty. For this study, authors have used data from the VIII Report on social development and exclusion in Spain, with a sample of 11,655 households. The SPSS Statistics programme was used for statistical analysis. Several factors that could pose a risk or be a protection for the presence of mental health conditions were designed. By means of a binary logistic regression the impact of these factors on mental health issues was scored. The results show that a deteriorated social network and a negative interpretation of reality are the most influential factors related to the presence of mental health conditions in a given household. On the contrary, positive social relationships protect households and function as a support when mental health conditions are already present. Thus, the support of positive and committed social relationships is a key element to protect the mental health of households.

Developing an International Occupational Therapy Service: Perspectives and Implications.

Mali is one of the poorest countries in sub-Saharan Africa. Limited infrastructure renders access to health care difficult. There is a need to establish functional ways to improve Malian people's health and treat disability. From this point of view, our project aims to implement a remote occupational therapy service for the beneficiaries of the Kalana clinic in Mali through international cooperation. Using a spiral iterative model, a proposal for a remote occupational therapy service was developed and refined for a multidisciplinary context. The International Classification of Functioning, Disability, and Health (ICF) was used as a means to work from a multidisciplinary approach to treat all needs. The results are exemplified with a case report and qualitative impressions of the services.

A Q-method approach to perceptions of professional reasoning in occupational therapy undergraduates.

BACKGROUND: Professional reasoning provides a firm basis for the development of teaching and assessment strategies to support the acquisition of skills by healthcare students. Nevertheless, occupational therapy educators should use diverse methods of learning assessment to examine student learning outcomes more fully with an evaluation that supports the overall complexity of the process, particularly learners' subjective experience. The aim of this article is to identify the range of perspectives among occupational therapy undergraduates regarding terms or concepts that are key for improving their professional reasoning. METHODS: Q-methodology was used to address the aim of the study. A concourse relating to a series of ideas, phrases, terminology, and concepts associated with various studies on professional reasoning in occupational therapy, specifically on students in this field, was generated. The terms that had the clearest evidence, the most relevance or the greatest number of citations in the literature were collected (n = 37). The P-set was assembled by non-probabilistic sampling for convenience. It comprised undergraduate university students in occupational therapy. Factor analysis was conducted using Ken-Q Analysis v.1.0.6, reducing the number of Q-sets to smaller groups of factors representing a common perspective. RESULTS: Through statistical analysis of the Q-sorts of 37 occupational therapy students, 8 default factors were identified. The four factors in accordance with the selection criteria were rotated by varimax rotation to identify variables that could be grouped together. Each viewpoint was interpreted, discussed and liked to different aspects of professional reasoning in occupational therapy. CONCLUSIONS: The observed perceptions were linked to the various aspects of professional reasoning that have been widely discussed in the occupational therapy literature. For most of the students, there was a strong correspondence between the narrative, interactive and conditional aspects of the various components.

The Effectiveness of Community Occupational Therapy Interventions: A Scoping Review.

BACKGROUND: This review aims to evaluate the level of scientific evidence for the effectiveness of Community Occupational Therapy interventions. METHODS: A systematic review was used to analyze and synthesize the studies collected. The databases of Cochrane, OTseeker, OTCATS, Web of Science, Scielo and Scopus were used in order to collect articles published between 2007 and 2020. PRISMA recommendations were followed. RESULTS: A total of 12 articles comprised part of the study (7 randomized controlled studies, 4 systematic reviews and 1 meta-analysis). The main areas of practice were geriatric gerontology (22.1%) and mental health (19.7%), which were statistically significant (χ2; p < 0.005) compared to the rest. Regarding the studies analyzed, all of them had scores of >7 on the PEDro and AMSTAR scales. CONCLUSIONS: Research on Community Occupational Therapy constitutes a consolidated line of research but the objectives and areas of research were limited. Descriptive qualitative methodology predominated and studies on the effectiveness of Community Occupational Therapy interventions showed a medium-low level of evidence.

Learning and Development of Diagnostic Reasoning in Occupational Therapy Undergraduate Students.

BACKGROUND/AIM: One way to facilitate occupational therapy undergraduate students transferring their academic skills of data gathering and analysis to professional settings is to ensure they can competently use diagnostic reasoning. Nevertheless, there are several obvious gaps in empirical evidence related to the learning and development of this style of reasoning in occupational therapy undergraduates. The most important are related to promoting higher-order thinking and the use of information to solve problems in the context of professional practice. This study analyses undergraduates' diagnostic reasoning and its changes during their education. MATERIALS AND METHODS: This multicentre study was conducted with a descriptive observational design. The study took place at the University of Coruña (Spain), University of Castilla-La Mancha (Spain), and University of el Valle (Colombia). The sample was n = 247. For data collection, a clinical case was specifically designed. IBM SPSS Statistics (v19) and EPIDAT 3.1 were used for the data analysis. RESULTS: Participants identified and categorized occupational performance problems. However, they had difficulties when identifying and categorizing the occupational performance components (specifically, the symptoms and signs of the disease presented in the study case). They presented limitations to analyse and synthesize the information collected to develop an explanation of the occupational problems and their causes. CONCLUSIONS: Undergraduate students' ability to analyse and synthesize information during data collection is poorly organized, so it makes the problem formulation difficult. This study contributes to the knowledge of undergraduates' diagnostic reasoning features, specifically the undergraduate students' capacities and limits to process information during the occupational assessment.

Exploring the nature of the interactions between the molecules of the sodium dodecyl sulfate and water in crystal phases and in the water/vacuum interface.

The nature of the interaction between the molecules of the sodium dodecyl sulfate surfactant forming two crystal phases, one anhydrous, NaC12H25O4S and the other, NaC12H25O4S.H2O, hydrated with one water molecule for unit cell, has been studied in detail using the quantum theory of atoms in molecules and a localized electron detector function. It was found that for the anhydrous crystal, the head groups of the surfactant molecules are linked into a head-to-head pattern, by a bond path network of Na-O ionic bonds, where each Na+ atom is attached to four S O 4 - groups. For the hydrated crystal, in addition to these four bonds for Na+, two additional ones appear with the oxygen atoms of the water molecules, forming a bond paths network of ionic Na-O bonds, that link the Na+ atoms with the S O 4 - groups and the H2O molecules. Each H2O molecule is bonded to two S O 4 - groups via hydrogen bonds, while the S O 4 - groups are linked to a maximum of four Na+ atoms. The phenomenon of aggregation of the sodium dodecyl sulfate molecules at the liquid water/vacuum interface was studied using NVT molecular dynamics simulations. We have found that for surfactant aggregates, the Na+ ions are linked to a maximum of three SO4 - groups and three water molecules that form Na-O bonds. Unlike hydrated crystal, each of the O atoms that make these Na-O bonds is linked to only one Na+ ion. Despite these differences, like the crystal phases, the surfactant molecules tend to form a head-to-head network pattern of ionic Na-O bonds that link their heads. The present results indicate that the clustering of anionic surfactant at the water/vacuum interface is a consequence of the electrostatic alignment of the cationic and anionic groups as occurs in the crystalline phases of sodium dodecyl sulfate.

Professional Reasoning in Occupational Therapy: A Scoping Review.

BACKGROUND/AIM: Professional reasoning in occupational therapy is the process used by practitioners to plan, direct, perform, and reflect on client care. The professional's ability to manage the process of the intervention is structured around it, thereby influencing the effectiveness of the work carried out. The objectives of this research were to identify and describe (a) the historical development of this area of research from 1982 to 2017 and (b) the nature and volume of the scientific literature on professional reasoning in occupational therapy and the evidence that exists today. METHODS: A scoping review method was used to carry out an historical mapping of research on professional reasoning and to summarise the lines of research explored to date. The review was conducted in five stages following the PRISMA guidelines. After applying the selection criteria, the search identified 303 references. RESULTS: The results are presented under three headings: (a) nature and volume of publications on professional reasoning in occupational therapy according to number and year of publications, journal, country, author, and line of research; (b) historical trends in the scientific literature on professional reasoning in occupational therapy since 1982; and (c) methodological aspects of the research. Each of them is discussed through statistical analysis. CONCLUSIONS: The research about professional reasoning in occupational therapy is a field of empirical nature, in which qualitative studies predominate. Principal lines of research are focused on specific fields of practice, undergraduates, and theoretical aspects of professional reasoning. There were identified three historical phases with common features in terms of objectives and research methods.

Dynamics of Surfactant Clustering at Interfaces and Its Influence on the Interfacial Tension: Atomistic Simulation of a Sodium Hexadecane-Benzene Sulfonate-Tetradecane-Water System.

The process of equilibration of the tetradecane-water interface in the presence of sodium hexadecane-benzene sulfonate is studied using intensive atomistic molecular dynamics simulations. Starting as an initial point with all of the surfactants at the interface, it is obtained that the equilibration time of the interface (several microseconds) is orders of magnitude higher than previously reported simulated times. There is strong evidence that this slow equilibration process is due to the aggregation of surfactants molecules on the interface. To determine this fact, temporal evolution of interfacial tension and interfacial formation energy are studied and their temporal variations are correlated with cluster formation. To study cluster evolution, the mean cluster size and the probability that a molecule of surfactant chosen at random is free are obtained as a function of time. Cluster size distribution is estimated, and it is observed that some of the molecules remain free, whereas the rest agglomerate. Additionally, the temporal evolution of the interfacial thickness and the structure of the surfactant molecules on the interface are studied. It is observed how this structure depends on whether the molecules agglomerate or not.

On the electron density localization in elemental cubic ceramic and FCC transition metals by means of a localized electrons detector.

The electron density localization in insulator and semiconductor elemental cubic materials with diamond structure, carbon, silicon, germanium, and tin, and good metallic conductors with face centered cubic structure such as α-Co, Ni, Cu, Rh, Pd, Ag, Ir, Pt, and Au, was studied using a localized electrons detector defined in the local moment representation. Our results clearly show an opposite pattern of the electron density localization for the cubic ceramic and transition metal materials. It was found that, for the elemental ceramic materials, the zone of low electron localization is very small and is mainly localized on the atomic basin edges. On the contrary, for the transition metals, there are low-valued localized electrons detector isocontours defining a zone of highly delocalized electrons that extends throughout the material. We have found that the best conductors are those in which the electron density at this low-value zone is the lowest.

First-principles study of ionic oxygen mobility of Sr-containing LaAlO(3) perovskite.

The fundamental phenomena underlying the electrical conduction properties of Sr-containing LaAlO(3) perovskites are studied through DFT simulations. The most energetically favourable substitution sites for Sr in the LaAlO(3) lattice and the energetic barriers for oxygen diffusion were calculated. Ab initio molecular dynamics was used to investigate the onset of oxygen transport. Experimental characterization of this material has suggested the existence of undercoordinated Al atoms upon substitution of La with Sr. Our results confirm the existence of four-  (Al(IV)) and fivefold (Al(V))-coordinated Al at the expense of the amount of sixfold-coordinated ones (Al(VI)), and explain the appearance of a small peak at 66 ppm in the (27)Al NMR spectrum.