960 resultados para 1ST-ROW ATOMS


Relevância:

20.00% 20.00%

Publicador:

Resumo:

We have applied the Green-function method in the GW approximation to calculate quasiparticle energies for the semiconductors GaP and GaAs. Good agreement between the calculated excitation energies and the experimental results was achieved. We obtained calculated direct band gaps of GaP and GaAs of 2.93 and 1.42 eV, respectively, in comparison with the experimental values of 2.90 and 1.52 eV, respectively. An ab initio pseudopotential method has been used to generate basis wave functions and charge densities for calculating the dielectric matrix elements and self-enegies. To evaluate the dynamical effects of the screened interaction, the generalized-plasma-pole model has been utilized to extend the dielectric matrix elements from static results to finite frequencies. We presen the calculated quasiparticle energies at various high-symmetry points of the Brillouin zone and compare them with the experimental results and other calculations.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

We successfully applied the Green function theory in GW approximation to calculate the quasiparticle energies for semiconductors Si and GaAs. Ab initio pseudopotential method was adopted to generate basis wavefunctions and charge densities for calculating dielectric matrix elements and electron self-energies. To evaluate dynamical effects of screened interaction, GPP model was utilized to extend dieletric matrix elements from static results to finite frequencies. We give a full account of the theoretical background and the technical details for the first principle pseudopotential calculations of quasiparticle energies in semiconductors and insulators. Careful analyses are given for the effective and accurate evaluations of dielectric matrix elements and quasiparticle self-energies by using the symmetry properties of basis wavefunctions and eigenenergies. Good agreements between the calculated excitation energies and fundamental energy gaps and the experimental band structures were achieved.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

To evaluate the dynamical effects of the screened interaction in the calculations of quasiparticle energies in many-electron systems a two-delta-function generalized plasma pole model (GPP) is introduced to simulate the dynamical dielectric function. The usual single delta-function GPP model has the drawback of over simplifications and for the crystals without the center of symmetry is inappropriate to describe the finite frequency behavior for dielectric function matrices. The discrete frequency summation method requires too much computation to achieve converged results since ab initio calculations of dielectric function matrices are to be carried out for many different frequencies. The two-delta GPP model is an optimization of the two approaches. We analyze the two-delta GPP model and propose a method to determine from the first principle calculations the amplitudes and effective frequencies of these delta-functions. Analytical solutions are found for the second order equations for the parameter matrices entering the model. This enables realistic applications of the method to the first principle quasiparticle calculations and makes the calculations truly adjustable parameter free.

Relevância:

20.00% 20.00%

Publicador:

Relevância:

20.00% 20.00%

Publicador:

Relevância:

20.00% 20.00%

Publicador:

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The cross sections of the 18 electron photoionization and corresponding shake-up processes for Li atoms in the ground state 1s(2)2s and excited states 1s(2)2p, 1s(2)3p, 1s(2)3p and 1s(2)3d are calculated using the multi-configuration Dirac-Fock method. The latest experimental photoelectron spectrum at hv = 100 eV [Cubaynes D et al. Phys. Rev. Lett. 99 (2007) 213004] has been reproduced by the present theoretical investigation excellently. The relative intensity of the shake-up satellites shows that the effects of correlation and relaxation become more important for the higher excited states of the lithium atom, which are explained very well by the spatial overlap of the initial and final state wavefunctions. In addition, strong dependence of the cross section on the atomic orbitals of the valence electrons are found, especially near the threshold.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The X-ray emission induced by highly charged argon and xenon ions impinging on a beryllium surface is investigated. It is found that spectra of the X-ray induced by Ar-17,Ar-18+ interacting with the surface are very different from those of the X-ray induced by Ar-17,Ar-18+ interacting with residual gases. The result provides an experimental evidence for the existence of hollow atoms below the surface. Several unexpected X-ray lines are also found in the experiment. Firstly, K X-rays are observed when Ar16+ ions which initially have no K shell holes interact with the surface. Secondly, if there are more than 2 M shell vacancies at the initial time, strong M alpha alpha two-electron-one-photon (TEOP) transitions are found in the collisions of Xe-28+,Xe-29+,Xe-30+ ions with the surface.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

The X-rays induced during interaction of highly charged argon ions with a beryllium surface are reported. It is found that the K shell X-ray yield of single particle during interaction of hydrogen-like argon ions was 3.6 x 10(-3), which is five orders more than that of heliumlike argon ions. Moreover, due to the screening the 2s electron, no K X-ray was emitted during interaction of lithium-like argon ions with the beryllium surface. It is also found that the X-ray spectrum induced by Ar17+ interacting with residual gases is very different from that induced by Ar17+ interacting with the surfaces, that provided an experimental evidence for the existence of the hollow atoms below the surface.

Relevância:

20.00% 20.00%

Publicador:

Resumo:

Scanning probe microscopy (SPM), including scanning tunneling microscopy (STM) and atomic force microscopy (AFM), has become a powerful tool in building nanoscale structures required by modern industry. In this article, the use of SPM for the manipulation of atoms and molecules for patterning nanostructures for opt-electronic and biomedical applications is reviewed. The principles and procedures of manipulation using STM and AFM-based technologies are presented with an emphasis on their ability to create a wide variety of nanostructures for different applications. The interaction among the atoms/molecules, surface, and tip are discussed. The approaches for positioning the atom/molecule from and to the desired locations and for precisely controlling its movement are elaborated for each specific manipulation technique. As an AFM-based technique, the dip-pen nanolithography is also included. Finally, concluding remarks on technological improvement and future research is provided.