Analysis of electronic structure of boron nitride nanotubes with different positions of intrinsic impurities

The pristine boron nitride nanotubes have a large direct band gap around 5 eV. This band gap can be engineered by doping. We investigate electronic structure of the doped hexagonal boron nitride (5,5) nanotubes using the linearized augmented cylindrical wave method. In particular, this work focuses on systematical study of the band gap and the density of states around the Fermi-level when the nanotubes are doped by intrinsic impurities of two substitutional boron atoms in a super cell and a comparative analysis of the relative stability of three structures studied here. This corresponds to 3.3% of impurity concentration. We calculate 29 configurations of the nanotubes with different positions of the intrinsic impurities in the nanotube. The band gap and density of states around the Fermi level show strong dependence on the relative positions of the impurity atoms. The two defect sub bands called D^∏(B) appear in the band gap of the pristine nanotube. The doped nanotubes possess p-type semiconductor properties with the band gap of 1.3-1.9 eV.

Experimental and Theoretical Investigations of Electronic Structure and Photoluminescence Properties of beta-Ag2MoO4 Microcrystals

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

First-Principles Study of Pressure-Induced Phase Transitions and Electronic Properties of Ag2MoO4

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Density of Trichospilus diatraeae (Hymenoptera: Eulophidae) Parasitizing Diaphania hyalinata (Lepidoptera: Crambidae) Pupae

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Subtle leakage of a Majorana mode into a quantum dot

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

A DFT Study of Structural and Electronic Properties of ZnS Polymorphs and its Pressure-Induced Phase Transitions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Data collection on bone density of mandibular alveolar bone on a Hounsfield scale of the dental apex of the cranial root of the first inferior molar in dogs using computed tomography at FMVZ-UNESP

The head is the most important and specialized region in the body because it contains a range of specialized organs and, because it has interconnections between specialized organs, there is a great overlap of images. Thus, computed tomography (CT) helps in diagnosing diseases in this region, such as oral conditions, as they provide millimetric slices or cuts and demonstrate the relationship between the various anatomical structures involved, in volume and depth. Within dentistry, CT helps in the identification of pathological processes such as infection, tumors, visualization of embedded teeth and bone bed. This study aimed to assess the density of the mandibular alveolar bone at a determined point to later predict how periodontal disease is involved in bone resorption. For this, we performed a blind retrospective study (n = 124) of the CT scan files of dog skulls at FMVZ-UNESP in order to determine the density of the jaw bone using a Hounsfield scale, in the region of the dental apex of the cranial root of the first molar tooth in dogs. The results obtained were evaluated using mean and standard deviation (27.28 +/- 9.53 HU) in order to predict the normal density of the mandibular alveolar bone in the studied region. Thus, this data analysis allows a more concise evaluation of bone resorption of mandibular alveolar bone and, therefore, provides an adequate surgical planning in cases of osteosynthesis given mainly by the presence of installed periodontal disease.

A theoretical investigation of the structural and eletronic properties of orthorhombic CaZrO3

A CaZrO3 (CZO) powder was prepared by the soft chemical, polymeric precursor method (PPM). The CZO crystalline structure was investigated by powder X-ray diffraction (XDR), Retvield Refinament data, Raman spectra and ultraviolet–visible absorption spectroscopy. A theoretical study was performed using a periodic quantum mechanical calculation (CRYSTAL09 program). The periodic model built for the crystalline CZO structure was consistent with the experimental data obtained from structural and electronic properties. These results show that the material has an orthorhombic structure with experimental and theoretical gap values of 5.7 eV and 6.2 eV, respectively. In this article, we discuss the hybridization process of the oxygen p-orbitals and of the zirconium d-orbitals and analyze their band structures and density of states (partial and total).

A quantum theory for the excitation spectrum of a rectangular Andreev billiard

We consider a N - S box system consisting of a rectangular conductor coupled to a superconductor. The Green functions are constructed by solving the Bogoliubov-de Gennes equations at each side of the interface, with the pairing potential described by a step-like function. Taking into account the mismatch in the Fermi wave number and the effective masses of the normal metal - superconductor and the tunnel barrier at the interface, we use the quantum section method in order to find the exact energy Green function yielding accurate computed eigenvalues and the density of states. Furthermore, this procedure allow us to analyze in detail the nontrivial semiclassical limit and examine the range of applicability of the Bohr-Sommerfeld quantization method.

Local structure and hybridization states in Ba0.9Ca0.1Ti1-xZrxO3 ceramic compounds: Correlation with a normal or relaxor ferroelectric character

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Fingerprints of short-range and long-range structure in BaZr1-xHfxO3 solid solutions: an experimental and theoretical study

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A joint experimental and theoretical study on the electronic structure and photoluminescence properties of Al-2(WO4)(3) powders

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Capacitance spectroscopy and density functional theory

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Local order and magnetic field effects on the electronic properties of disordered binary alloys in the quantum site percolation limit

Electronic properties of disordered binary alloys are studied via the calculation of the average Density of States (DOS) in two and three dimensions. We propose a new approximate scheme that allows for the inclusion of local order effects in finite geometries and extrapolates the behavior of infinite systems following finite-size scaling ideas. We particularly investigate the limit of the Quantum Site Percolation regime described by a tight-binding Hamiltonian. This limit was chosen to probe the role of short range order (SRO) properties under extreme conditions. The method is numerically highly efficient and asymptotically exact in important limits, predicting the correct DOS structure as a function of the SRO parameters. Magnetic field effects can also be included in our model to study the interplay of local order and the shifted quantum interference driven by the field. The average DOS is highly sensitive to changes in the SRO properties and striking effects are observed when a magnetic field is applied near the segregated regime. The new effects observed are twofold: there is a reduction of the band width and the formation of a gap in the middle of the band, both as a consequence of destructive interference of electronic paths and the loss of coherence for particular values of the magnetic field. The above phenomena are periodic in the magnetic flux. For other limits that imply strong localization, the magnetic field produces minor changes in the structure of the average DOS. © World Scientific Publishing Company.