Electronic Properties of HgTe/CdTe Heterostructure Under Perturbations Preserving Time Reversal Symmetry.

Using first principles calculations, the Dirac cone of HgTe/CdTe heterostructure is identified at the interface, inside the valence band. The spin texture of the 2D Dirac states is totally in-plane for all interface directions, different from the 3D topological insulators, where there is always some out-of-plane spin components. The masless Dirac states are strongly affected by applying positive or negative biaxial pressure. While negative pressure turns the system metallic, suppressing the Dirac states, positive pressure maintains the protected topological states, but dislocates the Dirac cone upward in energy. The protected Dirac states are kept up to a contraction of 3% in the lattice parameter. Larger compressive pressures leads to suppression of the protected metallic states.FAPESPFAPEMIGCNPqCAPE

Electronic and structural properties of GaAs micro-clusters.

Temos utilizado o método de Hartree-Fock-Roothaan, seguido da teoria de perturbação de segunda ordem, para a determinação das propriedades estruturais e eletrônicas dos aglornerados GaAs, G2As, GaAs2, Ga3As, Ga2As2, GaAs3, G4As, Ga3As2, Ga2As4, GaAs4, Ga3As3, G4Asa, Ga3As4, Ga4As4 e seus íons positivos e negativos. A estrutura de equilíbrio de cada um destes aglomerados foi determinada através de cálculos de otimização de geometria sem a imposição de vínculos espaciais de simetria sobre a função de onda. Uma vez determinadas as estruturas dos estados fundamentais destes aglomerados, obtivemos os valores de diversas propriedades eletrônicas e energéticas, como o potencial de ionização, a afinidade eletrônica, 0 bond-order, populações orbitais de Mulliken, carga sobre os átomos, natureza dos HOMO-LUMO, etc. Com estas informações, pudemos então descrever de forma detalhada cada um destes aglomerados e comparar nossos resultados com os existentes na literatura. Realizando uma analise conjunta dos resultados obtidos, deduzimos um padrão estrutural a ser seguido por estes pequenos aglomerados de GaAs, onde as formas embrionárias destes aglomerados têm SUM estruturas geométrica e eletrônica baseadas em configurações altamente simétricas, formadas pelos átomos de As. Os átomos adicionais de Ga entram em posições que favorecem um padrão de hibridização e ordenamento químico que tende ao padrão apresentado pelo cristal de GaAs. A passagem para uma estrutura em camadas e observada ocorrer ja no aglomerado estequiométrico com oito átomos. Utilizando o princípio de hard and soft acids and bases, estudamos a reatividade química do aglomerado Ga2As2 e da superfície GaAs[ll0], quando em interação com átomos externos.Using the Hartree-Fock-Roothaan method, followed by second-order perturbation theory we determined the structural and electronic properties of the GaAs, Ga2As, GaAs2, Ga3As, Ga2As2, GaAs3, Ga4As, Ga3As2, Ga2As3, GaAs4, Ga3As3, Ga4As3, Ga4As4, Ga4As4 clusters and its positive and negative ions. The equilibrium structure for each of these clusters was determined throgh geometry optimization calculations, without spatial symmetry constraint on the wave function. Once we have determined the ground state structures of these clusters, the values of different electronic and structural properties were evaluated. This includes the ionization potential, electron affinity, bond-order, Mulliken populations, the nature of the HOMO-LUMO orbitals, etc. With these informations we described in detail each one of the clusters, and we compared our results with the experimental and theoretical published results. Analysing the assembly of the obtained results, we can deduce a structural pattern to be followed by these small clusters of GaAs, where the embrionary forms of these clusters have the geometric and electronic structures based on highly symmetrical configurations formed by the As atoms. The Ga aditional atoms enter in positions that enhance a hybridization and chemical ordering which tends to that presented by the bulk. The change for a layer structure is observed occur yet in the eight atoms stechiometric cluster. Using the hard and soft acids and bases principle, we have studied chemical reactivity of the Ga2As2 cluster and the GaAs[ll0] surface when in interaction with atoms

Quantum electrodynamics without bare mass electron: a variational study

O método variacional foi usado para estudar a possibilidade de existência de um vácuo composto da Eletrodinâmica Quântica. Um ansatz contendo um condensado de pares elétron - pósitron foi investigado e uma equação de otimização para a função de onda do condensado foi encontrada. A prescrição de renormalização utilizada quebrou a simetria de escala inicialmente presente no Lagrangiano. A equação de otimização foi rededuzida resolvendo-se a equação de Schwinger-Dyson para a auto-energia do elétron. Expressões tanto para a massa dinamicamente gerada para o elétron, em termos da função de onda dos pares, quanto para a dependência da constante de acoplamento com o parâmetro de massa (ponto de renormalização) foram apresentadas. Nossos cálculos, entretanto, nos levaram a concluir que, pelo menos dentro de nossa abordagem, não é possível a existência de tal vácuo composto da Eletrodinâmica Quântica.The variational method was used to study the possibility of existence of a composed vacuum of the Quantum Electrodynamics. An ansatz containing a condensate of electron-positron pairs was investigated and an optimization equation for the condensate wave function was encountered. The renormalization prescription used broke the scale symmetry initially present in the Lagrangian. Once more the optimization equation was derived. This time this was done by the resolution of Schwinger-Dyson equation to the electron self energy. An expression to the dynamically generated mass of the electron, in terms of the condensate wave function, was presented, as well as the mass parameter dependence of the coupling constant. Our calculations, however, lead us to conclude that the existence of such composed vacuum of the Quantum Electrodynamics is not possible, at least within our approach

Electronic and structural properties of GaAs micro-clusters.

Temos utilizado o método de Hartree-Fock-Roothaan, seguido da teoria de perturbação de segunda ordem, para a determinação das propriedades estruturais e eletrônicas dos aglornerados GaAs, G2As, GaAs2, Ga3As, Ga2As2, GaAs3, G4As, Ga3As2, Ga2As4, GaAs4, Ga3As3, G4Asa, Ga3As4, Ga4As4 e seus íons positivos e negativos. A estrutura de equilíbrio de cada um destes aglomerados foi determinada através de cálculos de otimização de geometria sem a imposição de vínculos espaciais de simetria sobre a função de onda. Uma vez determinadas as estruturas dos estados fundamentais destes aglomerados, obtivemos os valores de diversas propriedades eletrônicas e energéticas, como o potencial de ionização, a afinidade eletrônica, 0 bond-order, populações orbitais de Mulliken, carga sobre os átomos, natureza dos HOMO-LUMO, etc. Com estas informações, pudemos então descrever de forma detalhada cada um destes aglomerados e comparar nossos resultados com os existentes na literatura. Realizando uma analise conjunta dos resultados obtidos, deduzimos um padrão estrutural a ser seguido por estes pequenos aglomerados de GaAs, onde as formas embrionárias destes aglomerados têm SUM estruturas geométrica e eletrônica baseadas em configurações altamente simétricas, formadas pelos átomos de As. Os átomos adicionais de Ga entram em posições que favorecem um padrão de hibridização e ordenamento químico que tende ao padrão apresentado pelo cristal de GaAs. A passagem para uma estrutura em camadas e observada ocorrer ja no aglomerado estequiométrico com oito átomos. Utilizando o princípio de hard and soft acids and bases, estudamos a reatividade química do aglomerado Ga2As2 e da superfície GaAs[ll0], quando em interação com átomos externos.Using the Hartree-Fock-Roothaan method, followed by second-order perturbation theory we determined the structural and electronic properties of the GaAs, Ga2As, GaAs2, Ga3As, Ga2As2, GaAs3, Ga4As, Ga3As2, Ga2As3, GaAs4, Ga3As3, Ga4As3, Ga4As4, Ga4As4 clusters and its positive and negative ions. The equilibrium structure for each of these clusters was determined throgh geometry optimization calculations, without spatial symmetry constraint on the wave function. Once we have determined the ground state structures of these clusters, the values of different electronic and structural properties were evaluated. This includes the ionization potential, electron affinity, bond-order, Mulliken populations, the nature of the HOMO-LUMO orbitals, etc. With these informations we described in detail each one of the clusters, and we compared our results with the experimental and theoretical published results. Analysing the assembly of the obtained results, we can deduce a structural pattern to be followed by these small clusters of GaAs, where the embrionary forms of these clusters have the geometric and electronic structures based on highly symmetrical configurations formed by the As atoms. The Ga aditional atoms enter in positions that enhance a hybridization and chemical ordering which tends to that presented by the bulk. The change for a layer structure is observed occur yet in the eight atoms stechiometric cluster. Using the hard and soft acids and bases principle, we have studied chemical reactivity of the Ga2As2 cluster and the GaAs[ll0] surface when in interaction with atoms

Quantum electrodynamics without bare mass electron: a variational study

O método variacional foi usado para estudar a possibilidade de existência de um vácuo composto da Eletrodinâmica Quântica. Um ansatz contendo um condensado de pares elétron - pósitron foi investigado e uma equação de otimização para a função de onda do condensado foi encontrada. A prescrição de renormalização utilizada quebrou a simetria de escala inicialmente presente no Lagrangiano. A equação de otimização foi rededuzida resolvendo-se a equação de Schwinger-Dyson para a auto-energia do elétron. Expressões tanto para a massa dinamicamente gerada para o elétron, em termos da função de onda dos pares, quanto para a dependência da constante de acoplamento com o parâmetro de massa (ponto de renormalização) foram apresentadas. Nossos cálculos, entretanto, nos levaram a concluir que, pelo menos dentro de nossa abordagem, não é possível a existência de tal vácuo composto da Eletrodinâmica Quântica.The variational method was used to study the possibility of existence of a composed vacuum of the Quantum Electrodynamics. An ansatz containing a condensate of electron-positron pairs was investigated and an optimization equation for the condensate wave function was encountered. The renormalization prescription used broke the scale symmetry initially present in the Lagrangian. Once more the optimization equation was derived. This time this was done by the resolution of Schwinger-Dyson equation to the electron self energy. An expression to the dynamically generated mass of the electron, in terms of the condensate wave function, was presented, as well as the mass parameter dependence of the coupling constant. Our calculations, however, lead us to conclude that the existence of such composed vacuum of the Quantum Electrodynamics is not possible, at least within our approach

Etapas iniciais de reações complexas através do softness local dos reagentes isolados

We present a quantitative approach to determine the first stages of a chemical reaction using only properties of the isolated reactants. This approach is based on the empirical principle of hard and soft acids and bases and allows one to calculate the energy variation of an interacting system as a function of the electron number on each reactant. The use of this approach to the interaction of the Ga2As2 with external atoms Na and CI is presented. A comparison between these results with first principles total energy calculations is also presented.Apresentamos uma abordagem quantitativa para a determinação das etapas iniciais de uma reação química a partir somente de propriedades dos reagentes isolados. Esta abordagem se baseia no princípio empírico de ácidos e bases hard e soft, e permite calcular a variação da energia do sistema em interação, como função do número de elétrons em cada reagente. A aplicação desta abordagem à interação da molécula de Ga2As2 com átomos de Na e Cl é apresentada, assim como a comparação destes resultados com cálculos de primeiros princípios para a energia total do sistema em interação

HfS2 and TiS2 Monolayers with Adsorbed C, N, P Atoms : A First Principles Study

First principles density functional theory was used to study the energetic, structural, and electronic properties of HfS2 and TiS2 materials in their bulk, pristine monolayer, as well as in the monolayer structure with the adsorbed C, N, and P atoms. It is shown that the HfS2 monolayer remains a semiconductor while TiS2 changes from semiconductor to metallic behavior after the atomic adsorption. The interaction with the external atoms introduces localized levels inside the band gap of the pristine monolayers, significantly altering their electronic properties, with important consequences on the practical use of these materials in real devices. These results emphasize the importance of considering the interaction of these 2D materials with common external atomic or molecular species

Band folding, strain, confinement, and surface relaxation effects on the electronic structure of GaAs and GaP: from bulk to nanowires

It is common to find materials that show strikingly different properties between its bulk and nanometric forms. In this paper we show how to link the electronic structures of two III-V systems, one a direct gap material, GaAs, and the other an indirect gap material, GaP, from their bulks right down to the shape of thin nanowires. The understanding of how these changes occur represents a scientific and technological challenge and is relevant for the design and prediction of novel nanostructured materials. GaAs and GaP bulk and nanowire systems are studied in the zinc-blende and wurtzite structures both free of strain and subjected to biaxial strains perpendicular to the [111]/[0001] direction (the kind of strain that the materials are subjected to when grown one on top of the other). We provide an interpretation of the band structure of nanowires, grown along the [111] (zinc-blende structure) and the [0001] (wurtzite structure) directions, in terms of the bulk band structures of the corresponding binary compounds. The procedure reveals the origin of the valence and conduction valleys relevant to determine the nature (direct or indirect) of the band gaps and the kind (direct and pseudodirect) of the valence to conduction transitions. Thus, by calculating only the bulk bands it is possible to describe the behavior of the nanowire bands even for very thin nanowires. The effects on the band structures due to biaxial strain are analogously analyzed, providing for bulk GaP the first results in literature. The role of confinement, and surface relaxation, in determining the nanowire electronic structure of thin nanowires are analyzed separately revealing that the change in the nature of the band gap is due mainly to surface relaxation effects, not confinement. We show that the change of the gap (indirect/direct) from the bulk to the 1D systems is mainly due to the competition between the energies of bulk conduction valleys which are differently influenced by confinement and strain. This effect is shown also by other low dimensional materials like the 2D materials extending only few atomic layers in one dimension. The competing valleys are already present in the bulk band structure. While the main effect of confinement is to open all gaps, it is not necessarily the main cause of the direct/indirect change in the nature of the electronic gap as instead is usually claimed in the literature. Our study can be used to understand and engineer the structure of many nanostructures systems by just better analysing the behavior of the bulk bands