Electronic Structures of the Filled Tetrahedral Semiconductor Li3AlN2

The first-principles total energy calculations with the local density approximation （LDA） and the plane wave pseudopotential method are employed to investigate the structural properties and electronic structures of Li3AlN2. The calculated lattice constants and internal coordination of atoms agree well with the experimental results. Detailed studies of the electronic structure and the charge-density redistribution reveal the features of the strong ionicity bonding of Al-N and Al-Li, and strong hybridizations between Li and N in Li3AlN2. Our band structure calculation verifies Li3AlN2 is a direct gap semiconductor with the LDA gap value of about 2.97eV and transition at Г.     

Role of Interactions in Electronic Structure of a Two-Electron Quantum Dot Molecule

We have studied a two-electron quantum dot molecule in a magnetic field. The electron interaction is treated accurately by the direct diagonalization of the Hamiltonian matrix. We calculate two lowest energy levels of the two-electron quantum dot molecule in a magnetic field. Our results show that the electron interactions are significant, as they can change the total spin of the two-electron ground state of the system by adjusting the magnetic field between S = 0 and S = 1. The energy difference AE between the lowest S = 0 and S = 1 states is shown as a function of the axial magnetic field. We found that the energy difference between the lowest S = 0 and S = 1 states in the strong-B S = 0 state varies linearly. Our results provide a possible realization for a qubit to be fabricated by current growth techniques.     

A New Type of Photoelectric Response in a Double Barrier Structure with a Wide Quantum Well

We have calculated the photoelectric response in a specially designed double barrier structure. It has been verified that a transfer of the internal photovoltaic effect in the quantum well to the tunnelling transport through above-barrier quasibound states of the emitter barrier may give rise to a remarkable photocurrent.     

Electronic Structures of PbMoOa Crystals with F-Type Colour Centres

Electronic structures of PbMoO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xa） method. The calculated results show that F and F＋ centres have donor energy levels in the forbidden band. The optical transition energies are 2.166eV and 2.197eV, respectively, corresponding to the 580nm absorption bands in PbMoO4 crystal. The 580nm absorption band in PbMoO4 is originated from the F-type colour centres.     

Electronic Structure and Optical Properties of Semiconducting Orthorhombic BaSi2

Full potential linearized augmented plane wave （FPLAPW） method calculations are carried out for semiconducting orthorhombic BaSi2. The optical properties and the origin of the different optical transitions are investigated. Our calculated band gap of 1.0918eV is indirect, which is in good agreement with the experimental result. The bonds between Ba and Si are considered to be electrovalent bond. The anlsotropy in the imaginary part ε2（w） and real part εl（w） of the optical dielectric tensor are analysed. The contributions of various transition peaks are explained from the imagnary part of the dielectric function.     

First-Principles Studies for the Electronic Structures of Diluted Magnetic Semiconductors （Ga, Fe）As

First-principles LMTO-ASA band calculations are performed for Ga1-xFezAs (x = 1, 1/4, 1/8) by assuming supercell structures. It is found that the antiferromagnetic (AFM) state is stable for x = 1/4. For x = 1/8, ferromagnetic (FM) state is more stable than AFM state, and no stable magnetic state exists for x = 1. In both the cases the magnetic moments of As and Ga atoms are parallel to those of the nearest Fe atoms due to the p-d hybridization. Fhrther, the band structure shows rather localized Fe 3d state in the gap, and the parallel polarization is confined rather in the vicinity of Fe site.     

First-Principles Study of Electronic Structure of the Laves Phase ZrFe2

We perform the ab initio calculation for obtaining the density of states and magnetic properties of ZrFe2 Laves phase compound based on the method of augmented plane waves plus local orbital The results indicate that the ferromagnetic state is more stable than the paramagnetic one, but with a slightly larger volume. The 3d - 4d exchange interactions between Fe and Zr electrons lead to the antiparallel coupling for Fe 3d and Zr 4d states, which is responsible for the ferrimagnetic ordering of the compound. The resulting magnetic moment of about 1.98μB for Fe is spatially localized near the Fe site, while around Zr a small but extended negative spin states causes a moment of about -0.44 μB. Moreover, the resulting magnetic moments with the generalized gradient approximation are more consistent with experimental values than that of the local-spin density approximation.     

New Structure of Silicon—on—Insulator Metal—Oxide—Semiconductor Field Effect Transistor to Suppress the Floating Body Effect

Considering that the silicon-on-insulator(SOI) devices have an inherent floating body effect,which may cause substantial influences in the preformance of SOI device and circuit,we propose a novel device structure to suppress the floating body effect.In the new structure there is a buried p^ region provides a path for accumulated holes to flow out of the body.Numerical simulations were carried out with Medici,and the output characteristics and gate characteristics were compared with those of conventional SOI counterparts.The simulated results show the suppression of floating body effect in the novel SOI device as expected.     

Electronic Structural Properties and Superconductivity of Diborides in the MgB2 Structure

We calculate the critical temperature Tc of a wide range of diborides which have the same crystal structure as MgB2.Their electronic structure is also calculated in the framework of the local density approximation method of density functional theory be using the pseudopotential plane wave approach.The Hopfield factors η of these materials are calculated by the frozen phonon method.Our results show that most of these diborides have low η,and hence low or no Tc;this is consistent with experimental observations.The most important result of our calculation is that AgB2 and AuB2 have higher Tc than MgB2.The high Tc of these two materials comes from the combination of the high density of states and high deformation potential of the σ bands.     

Calculations of Electron Structure of Endohedrally Confined Helium Atom with B—Spline Type Functions

The B-spline basis set method is used to study the properties of helium confined endohedrally at the geometrical centre of a fullerene.The boundary conditions of the wavefunctions can be simply satisfied with this method.From our results,the phenomenon of “mirror collapse” is found in the case of confining belium.The interesting behaviors of confining helium are also discussed.     

Electronic Structures of Wurtzite GaN with Ga and N Vacancies

The electronic band structures of wurtzite GaN with Ga and N vacancy defects are investigated by means of the first-principles total energy calculations in the neutral charge state. Our results show that the band structures can be significantly modified by the Ga and N vacancies in the GaN samples. Generally, the width of the valence band is reduced and the band gap is enlarged. The defect-induced bands can be introduced in the band gap of GMV due to the Ga and N vacancies. Moreover, the GaN with high density of N vacancies becomes an indirect gap semiconductor. Three defect bands due to Ga vacancy defects are created within the band gap and near the top of the valence band. In contrast, the N vacancies introduce four defect bands within the band gap. One is in the vicinity of the top of the valence band, and the others are near the bottom of the conduction band. The physical origin of the defect bands and modification of the band structures due to the Ga and N vacancies are analysed in depth.     

Atomic and Electronic Structures of Zr Atomic Chains

The atomic, binding and electronic structures of very thin Zr chains are studied by the first-principles density functional method. The present calculations reveal that zirconium can form planar chains in zigzag, dimer and ladder structures. The zigzag geometry has two minima. The most stable geometry is the zigzag one with a unitcell rather close to equilateral triangles with four nearest neighbours. The other stable zigzag structure has awide bond angle and allows for two nearest neighbours. An intermediary structure has the ladder geometry andis formed by two strands. The dimer structure is also found to be more stable than the truly linear chain. Allthese planar geometries are more favourable energetically than the linear chain. We also show that by going fromZr bulk to a Zr chain, the characters of bonding do not change significantly.     

Synthesis and PL Properties of ZnSe Nanowires with Zincblende and Wurtzite Structures

Single crystalline ZnSe nanowires with both zincblende and wurtzite structures have been synthesized via a chemical vapour deposition method under different growth conditions. The nanowires are usually 50-80nm in diameter, and several tens of microns in length. Room-temperature photoluminescence spectra from zincblende and wurtzite ZnSe nanowires show a broad luminescence band peaked at around 2. 71 e V and a deep level emission band peaked at around 2.00 eV, respectively. Effects of post-growth annealing on the photoluminescence of these nanowires have been investigated. Strong room-temperature band-edge emission could be obtained from the annealed zincblende ZnSe nanowires.     

Electronic Structures of PbWO4 Crystals Containing F-Type Colour Centres

Electronic structures of PbWO4 crystals containing F-type colour centres with the lattice structure optimized are studied within the framework of the fully relativistic self-consistent Dirac-Slater theory, using a numerically discrete variational （DV-Xα） method. The calculated results show that F and F^＋ centres have donor energy levels in the forbidden bands. Their optical transition energies are 1.84 eV and 2.21 eV, respectively, which correspond to the 680nm and 550 nm absorption bands. It is predicted that the 680 nm and 550nm absorption banas originate from the F and F^＋ centres in PbWO4 crystals.     

Photoemission Spectroscopy and Electronic Structures of LiMn2O4

We study the electronic structures of LiMn2O4 by x-ray and ultraviolet photoelectron spectroscopy （XPS, UPS） and resonant photoelectron spectroscopy （RPES）. XPS data suggest that the average oxidation state of Mn ions is 3.55, probably due to the small amount of lithium oxides on the surface. UPS and RPES data imply that Mn ions are in a high spin state, and RPES results show strong Mn3d-O2p hybridization in the LiMn2O4 valence band.     

Structure of Vortex Dislocations is a Wake—Type Flow

Structure and dynamical processes of vortex dislocations in a kind of wake-type flow are described clearly by vortex lines,which are directly constructed from data of three-dimensional direct numerical simulations of the flow evolution.     

Photoinduced Reconstruction of Electronic Structure in Half-Metal CrO2

We investigate the photoinduced effects on the electronic structure for half-metallic ferromagnet CrO2 （Tc 390 K）, in which the conducting electrons are totally polarized, by using the LSDA＋U method. A significant change is found for the band structure and the density of states （DOS） for CrO2 under photo-excitation, especially for the Cr 3dt2g band： disappearance of the spin-split band, suggesting collapse of the half-metallic state. We ascribe the change of electronic structure under photo-excitation to the wider one-electron band W via the strong hybridization of the down-spin Cr 3d and O 2p states. Furthermore we discuss the magnetic properties under photo-excitation.     

Electronic Structure of One—Dimensional Boron Chains with Density Functional Theory Method

One-dimensional chain structures of Bn(n=6-16) are calculated by employing a 6-311 G^* basis set.The present calculations show that all the chain structures of interest have local minima with large binding energy per atom and short bond length.It is also found that many previous reported structures of B6 and B7 clusters are saddle points and the one-dimensional chain structures are the corresponding ground-state structures of B6 and B7 clusters.     

Configurations, Electronic Structure and Magnetic Ordering of Small Manganese Clusters

We investigate the configurations, electronic structures, and magnetic ordering of MnN （N = 2-13） clusters based on all-electron density functional theory. The Jahn-Teller effect plays an important role in determining the ground state of certain geometries. The magnetic ordering of the MnN dusters transits from ferromagnetic ordering for the smallest （ N = 2, 3） dusters to a near degeneracy state including ferromagnetic and ferrimagnetic ordering in the vicinity of N = 4-6 and to a clear ferrimagnetic ordering at N = 7 or beyond. N = 6 and 10 are the magic numbers for neutrai MnN （N = 2-13） dusters.     

Laser—Surface Interaction of Compound Semiconductors—Desorption Induced by Electronic Excitation of Surface States

In this talk a review is given of currently carricd out studies on laser-induced desorption from surfaces of compound semiconductors.The reviewincludes only the non-thermal processes.which can be detected by eitherirradiation with laser of subgap photon energies or with extremely low-intensity pulsed lasers.It is emphasized also that laser induced non-thermaldesorption is a powerful technique for surface characterization and surfacecleaning.