Search results for "Combination"

A Comparative Ab Initio Thermodynamic Study of Oxygen Vacancies in ZnO and SrTiO3: Emphasis on Phonon Contribution

2013

Using a hybrid Hartree–Fock (HF)-DFT method combined with LCAO basis set and periodic supercell approach, the atomic, electronic structure and phonon properties of oxygen vacancies in ZnO and SrTiO3 were calculated and compared. The important role of a ghost basis function centered at the vacant site and defect spin state for SrTiO3 is discussed. It is shown that the use of hybrid functionals is vital for correct reproduction of defects basic properties. The Gibbs free energy of formation of oxygen vacancies and their considerable temperature dependence has been compared for the two oxides. These calculations were based on the polarizability model for the soft mode temperature behavior in S…

First-principles phonon calculations of Fe4+impurity in SrTiO3

2012

The results of hybrid density functional theory calculations on phonons in Sr(Fe(x)Ti(1-x))O(3) solid solution within the formalism of a linear combination of atomic orbitals are presented. The phonon density of states (DOS) calculated for 6.25% Fe(4+) impurities is reported and defect-induced phonon modes are identified. Based on our calculations and group-theoretical analysis, we suggest for the first time an interpretation of experimentally observed Raman- and IR-active modes.

Electron–phonon effects on the direct band gap in semiconductors: LCAO calculations

2002

Abstract Using a perturbative treatment of the electron–phonon interaction, we have studied the effect of phonons on the direct band gap of conventional semiconductors. Our calculations are performed in the framework of the tight-binding linear combination of atomic orbitals (LCAO) approach. Within this scheme we have calculated the temperature and isotopic mass dependence of the lowest direct band gap of several semiconductors with diamond and zincblende structure. Our results reproduce the overall trend of available experimental data for the band gap as a function of temperature, as well as give correctly the mass dependence of the band gap on isotopic. A calculation of conduction band in…

Antimicrobial activity and enterococcus faecalis biofilm formation on chlorhexidine varnishes.

2011

Objective: To evaluate, in vitro, the antimicrobial activity and biofilm formation of three chlorhexidine varnishes in four Enterococcus faecalis strains: E. faecalis ATCC 29212, E. faecalis EF-D1 (from failed endodontic treatment), E. faecalis 072 (cheese) and E. faecalis U-1765 (nosocomial infection), and one Enterococcus durans strain (failed endodontic treatment). Study Design: The direct contact test was used to study the antimicrobial activity. Bacterial suspensions were exposed for one hour to EC40, Cervitec (CE) and Cervitec Plus (CEP) varnishes. “Eradication” was defined as 100% bacterial kill. The formation of enterococci biofilms was tested on the surface of the varnishes after 2…

Non absolutely convergent integrals of functions taking values in a locally convex space

2006

Properties of McShane and Kurzweil-Henstock integrable functions taking values in a locally convex space are considered and the relations with other integrals are studied. A convergence theorem for the Kurzweil-Henstock integral is given

Riemann type integrals for functions taking values in a locally convex space

2006

The McShane and Kurzweil-Henstock integrals for functions taking values in a locally convex space are defined and the relations with other integrals are studied. A characterization of locally convex spaces in which Henstock Lemma holds is given.

On some close to convex functions with negative coefficients

2007

In this paper we propose for study a class of close to convex functions with negative coefficients defined by using a modified Salagean operator. .

Strictly convex metric spaces with round balls and fixed points

2005

An upper bound for nonlinear eigenvalues on convex domains by means of the isoperimetric deficit

2010

We prove an upper bound for the first Dirichlet eigenvalue of the p-Laplacian operator on convex domains. The result implies a sharp inequality where, for any convex set, the Faber-Krahn deficit is dominated by the isoperimetric deficit.

In the realm of the Hubble tension—a review of solutions

2021

The $\Lambda$CDM model provides a good fit to a large span of cosmological data but harbors areas of phenomenology. With the improvement of the number and the accuracy of observations, discrepancies among key cosmological parameters of the model have emerged. The most statistically significant tension is the $4-6\sigma$ disagreement between predictions of the Hubble constant $H_0$ by early time probes with $\Lambda$CDM model, and a number of late time, model-independent determinations of $H_0$ from local measurements of distances and redshifts. The high precision and consistency of the data at both ends present strong challenges to the possible solution space and demand a hypothesis with en…