Electronic structure of a neutral oxygen vacancy in SrTiO3

The electronic structure of an isolated oxygen vacancy in SrTiO3 has been investigated with a variety of ab initio quantum mechanical approaches. In particular we compared pure density functional theory (DFT) approaches with the Hartree-Fock method, and with hybrid methods where the exchange term is treated in a mixed way. Both local cluster models and periodic calculations with large supercells containing up to 80 atoms have been performed. Both diamagnetic (singlet state) and paramagnetic (triplet state) solutions have been considered. We found that the formation of an O vacancy is accompanied by the transfer of two electrons to the 3d(z2) orbitals of the two Ti atoms along the Ti-Vac-Ti axis. The two electrons are spin coupled and the ground state is diamagnetic. New states associated with the defect center appear in the gap just below the conduction band edge. The formation energy computed with respect to an isolated oxygen atom in the triplet state is 9.4 eV.

First-principles study of the neutral molecular metal Ni(tmdt)2.

The electronic structure of the molecular solid Ni(tmdt)2, the only well characterized neutral molecular metal to date, has been studied by means of first-principles density functional calculations. It is shown that these calculations correctly describe the metallic vs semiconducting behavior of molecular conductors of this type. The origin of the band overlap leading to the metallic character and the associated Fermi surfaces has been studied.

Electronic and magnetic structure of LaMnO3 from hybrid periodic density-functional theory

The electronic and magnetic structures of the LaMnO3 compound have been studied by means of periodic calculations within the framework of spin polarized hybrid density-functional theory. In order to quantify the role of approximations to electronic exchange and correlation three different hybrid functionals have been used which mix nonlocal Fock and local Dirac-Slater exchange. Periodic Hartree-Fock results are also reported for comparative purposes. The A-antiferromagnetic ground state is properly predicted by all methods including Hartree-Fock exchange. In general, the different hybrid methods provide a rather accurate description of the band gap and of the two magnetic coupling constants, strongly suggesting that the corresponding description of the electronic structure is also accurate. An important conclusion emerging from this study is that the nature of the occupied states near the Fermi level is intermediate between the Hartree-Fock and local density approximation descriptions with a comparable participation of both Mn and O states.

Surface structure and stability of PdZn and PtZn alloys: Density-functional slab model studies

Geometric parameters of binary (1:1) PdZn and PtZn alloys with CuAu-L10 structure were calculated with a density functional method. Based on the total energies, the alloys are predicted to feature equal formation energies. Calculated surface energies of PdZn and PtZn alloys show that (111) and (100) surfaces exposing stoichiometric layers are more stable than (001) and (110) surfaces comprising alternating Pd (Pt) and Zn layers. The surface energy values of alloys lie between the surface energies of the individual components, but they differ from their composition weighted averages. Compared with the pure metals, the valence d-band widths and the Pd or Pt partial densities of states at the Fermi level are dramatically reduced in PdZn and PtZn alloys. The local valence d-band density of states of Pd and Pt in the alloys resemble that of metallic Cu, suggesting that a similar catalytic performance of these systems can be related to this similarity in the local electronic structures.

Teoria do bem-estar das crianças

O texto discute as contribuições dos novos Estudos sobre a Infância em face da importância que têm assumido as crianças e a infância nos processos de reconfiguração do bem-estar social nas sociedades ocidentais avançadas.

Antiferromagnetic exchange interactions from hybrid density functional theory

A hybrid theory which combines the full nonlocal ¿exact¿ exchange interaction with the local spin-density approximation of density-functional theory is shown to lead to marked improvement in the description of antiferromagnetically coupled systems. Semiquantitative agreement with experiment is found for the magnitude of the coupling constant in La2CuO4, KNiF3, and K2NiF4. The magnitude of the unpaired spin population on the metal site is in excellent agreement with experiment for La2CuO4.

Theoretical approach to the magnetostructural correlations in spin-Peierls compound CuGeO3

A theoretical density-functional study has been carried out to analyze the exchange coupling in the chains of CuGeO3 using discrete models. The results show a good agreement with the experimental exchange coupling constant (J) together with a strong dependence of J with the Cu-O-Cu angle. The calculation of the J values for a distorted model indicates a larger degree of dimerization than those reported previously.

Extent and limitations of density functional theory in describing magnetic systems

The performance of density-functional theory to solve the exact, nonrelativistic, many-electron problem for magnetic systems has been explored in a new implementation imposing space and spin symmetry constraints, as in ab initio wave function theory. Calculations on selected systems representative of organic diradicals, molecular magnets and antiferromagnetic solids carried out with and without these constraints lead to contradictory results, which provide numerical illustration on this usually obviated problem. It is concluded that the present exchange-correlation functionals provide reasonable numerical results although for the wrong physical reasons, thus evidencing the need for continued search for more accurate expressions.

Teoria econômica e problemas com remuneração de professores por resultados

Tem se disseminado no Brasil o atrelamento da remuneração de professores ao desempenho de alunos em testes padronizados, políticas que não encontram fundamento teórico no campo da educação, mas sim na literatura econômico-administrativa, especialmente no chamado "modelo principal-agente". Se por alguns são vistas como peça-chave da melhoria da educação, costumam sofrer forte oposição, sobretudo de não economistas. A avaliação de experiências concretas não resolve a questão, pois tem revelado efeitos positivos, nulos e negativos. A contribuição deste artigo consiste no escrutínio do marco teórico em que se assentam as políticas de responsabilização de professores, a fim de se testar a hipótese de que os resultados inconclusivos encontrariam explicação na própria literatura econômica. Complementarmente, investiga-se se a teoria lança luz sobre razões para a forte rejeição a tais programas em certos círculos. Responde-se afirmativamente a ambas as questões.

Teoria do currículo: o que é e por que é importante

Este artigo discute a importância da teoria do currículo e de seus especialistas no debate contemporâneo sobre currículo escolar. Após um breve relato sobre a evolução no campo dos estudos curriculares, o autor discorre sobre os papéis crítico e normativo da teoria do currículo, sugerindo que esses dois objetivos têm sido separados, em detrimento de ambos. Em seguida, ao defender que a educação é uma atividade prática e especializada, o autor sugere que a teoria do currículo una esses dois papéis e enxergue o currículo como forma de conhecimento especializado. Finalmente, postula que os teóricos do currículo se debrucem sobre como desenvolver currículos que ampliem - e não somente reproduzam - as oportunidades de aprendizagem.

Refleksiivisen modernisaation teoria: sosiologian uusi käsitekartta ja sen pätevyys

summary: The theory of reflexive modernization: the validity of new sociological concepts