THEORY OF THE ELECTRONIC-STRUCTURE OF POROUS SI

A theoretical model for the electronic structure of porous Si is presented. Three geometries of porous Si (wire with square cross section, pore with square cross section, and pore with circular cross section) along both the [001] and [110] directions are considered. It is found that the confinement geometry affects decisively the ordering of conduction-band states. Due to the quantum confinement effect, there is a mixing between the bulk X and GAMMA states, resulting in finite optical transition matrix elements, but smaller than the usual direct transition matrix elements by a factor of 10(-3). We found that the strengths of optical transitions are sensitive to the geometry of the structure. For (001) porous Si the structure with circular pores has much stronger optical transitions compared to the other two structures and it may play an important role in the observed luminescence. For this structure the energy difference between the direct and the indirect conduction-band minima is very small. Thus it is possible to observe photoluminescence from the indirect minimum at room temperature. For (110) porous Si of similar size of cross section the energy gap is smaller than that of (001) porous Si. The optical transitions for all three structures of (110) porous Si tend to be much stronger along the axis than perpendicular to the axis.

ELECTRONIC-STRUCTURES OF THE ALKALI-CONTAINING BUCKMINSTERFULLERENES (A-DELTA-C60) (A=LI,NA,K,RB,CS) AND THE HALOGEN-CONTAINING BUCKMINSTERFULLERENES (H-DELTA-C60) (H=F,CL,BR,I)

The geometrical parameters and electronic structures of C60, (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl, Br, I) have been calculated by the EHMO/ASED (atom superposition and electron delocalization) method. When putting a central atom into the C60 cage, the frontier and subfrontier orbitals of (A partial derivative C60) (A = Li, Na, K, Rb, Cs) and (H partial derivative C60) (H = F, Cl) relative to those of C60 undergo little change and thus, from the viewpoint of charge transfer, A (A = Li, Na, K, Rb, Cs) and H (H = F, Cl) are simply electron donors and acceptors for the C60 cage resPeCtively. Br is an electron acceptor but it does influence the frontier and subfrontier MOs for the C60 cage, and although there is no charge transfer between I and the C60 cage, the frontier and subfrontier MOs for the C60 cage are obviously influenced by I. The stabilities DELTAE(X) (DELTAE(X) = (E(X) + E(C60)) - E(x partial derivative C60)) follow the sequence I < Br < None < Cl < F < Li < Na < K < Rb < Cs while the cage radii r follow the inverse sequence. The stability order and the cage radii order have been explained by means of the (exp-6-1) potential.

ELECTRONIC-STRUCTURE OF ND2FE17N

The electronic structures of ternary compound Nd2Fe17N with N atoms on 9e, 3b, and 18g sites are calculated and compared. The local moments on different Fe sites are in good agreement with experiments. The mechanism of increasing Curie temperature by N doping is checked by additional calculations with lattice expansion. The results show that the change in interatomic interaction is more important than the lattice expansion effect.

ELECTRONIC SPECTROSCOPY STUDIES OF A P2S5NH4OH TREATED GAS(100) SURFACE

Microscopic characteristics of the GaAs(100) surface treated with P2S5/NH4OH solution has been investigated by using Auger-electron spectroscopy (AES) and x-ray photoemission spectroscopy (XPS). AES reveals that only phosphorus and sulfur, but not oxygen, are contained in the interface between passivation film and GaAs substrate. Using XPS it is found that both Ga2O3 and As2O3 are removed from the GaAs surface by the P2S5/NH4OH treatment; instead, gallium sulfide and arsenic sulfide are formed. The passivation film results in a reduction of the density of states of the surface electrons and an improvement of the electronic and optical properties of the GaAs surface.

ELECTRONIC AND MAGNETIC-STRUCTURE OF THE TERNARY COMPOUND ND2FE17N

The electronic and the magnetic structure of the Nd2Fe17N1 phase in the family of Nd-Fe-N ternary compounds have been calculated using the first-principles, spin-polarized orthogonalized linear-combination-of-atomic-orbitals method. Results are presented in the form of site-decomposed and spin-projected partial density of states. The occupation sites of the three N atoms are determined by an average radial distribution of all possible N site configurations. Both cases of N occupying the 3b and the 18g sites are studied. The results indicate that the 6c Fe sites have the maximum and the 18h Fe sites have the minimum local moments. This is in good agreement with experiment. It is concluded that the influence on the local moment due to lattice expansion is less important compared to that due to interatomic interaction between the N atom and its neighbors. The results also show the important role of N atoms in raising the Curie temperature of this compound.

CALCULATED ELECTRONIC AND MAGNETIC-STRUCTURES OF THE NEW TERNARY RARE-EARTH IRON NITRIDE ND2FE17N3

The electronic and magnetic structures of Nd2Fe17 and Nd2Fe17N3 have been calculated using the first-principle, spin-polarized orthogonalized linear combination of atomic orbitals method. Comparative studies of the two materials reveal important effects of the nitrogen atoms (at 9e site) on the electronic and magnetic structures. Results are presented for the total density of states, site-projected partial density of states and the spin magnetic moments on four nonequivalent Fe sites. The highest magnetic moments are found to be located on the 6c site for Nd2Fe17 and on the 9d site for Nd2Fe17N3, in agreement with the neutron and Mossbauer experiments. The variation trends of the magnetic moments on different Fe sites are discussed in terms of the separation between Fe and N atoms. Compared with Nd2Fe17, an increase in the exchange splitting of the Fe d band is found in Nd2Fe17N3, which accounts for its higher Curie temperature as observed in experiments. The calculated results show that the nitrogen atoms are charge acceptors in these compounds.

ELECTRONIC-STRUCTURES OF QUANTUM WIRES FORMED BY LATERAL STRAIN

The electronic structures of quantum wires formed by lateral strain are studied in the framework of the effective-mass envelope-function method. The hole energy levels, wave functions, and optical transition matrix elements are calculated for the real quantum-wire structure, and the results are compared with experiment. It is found that one-dimensional confinement effects exist for both electronic and hole states related to the n (001) = 1 state. The lateral strained confinement causes luminescence-peak redshifts and polarization anisotropy, and the anisotropy is more noticeable than that in the unstrained case. The variation of hole energy levels with well widths in the [110] and [001] directions and wave vector along the [110BAR] direction are also obtained.