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.

THE STUDY OF MICROSTRUCTURE IN IRON-DOPED AND SULFUR-DOPED INP CRYSTALS BY MEANS OF HREM AND COMPUTER-SIMULATION

The microstructures in iron- and sulphur-doped InP crystals were studied using both electron microscopy and electron diffraction. A modulated structure has been found in S-doped InP crystal, where the commensurate modulations corresponded to periodicities of 0.68 nm and 0.7 nm in real space and were related to the reflections of the cubic lattice in [111] and [113BAR] directions; they were indexed as q111* = 1/2(a* + b* + c*) and q113BAR* = 1/4(-a* - b* + 3c*), respectively. Single atomic layers of iron precipitate were observed, with preferred orientations along which precipitates are formed. Simulated calculations by means of the dynamical theory of electron diffraction using models for the precipitate structure were in good agreement with our experimental results. The relation between the modulated structure and the precipitates is also discussed.

PHOTOINDUCED CHANGES OF HYDROGEN-BONDING IN SEMIINSULATING IRON-DOPED INDIUM-PHOSPHIDE

After illumination with 1-1.3 eV photons during cooling-down, metastable PH modes are observed by IR absorption at 5 K in semi-insulating InP:Fe. They correlate with the photo-injection of holes, but not with a change of the charge state of the K-related centres present at equilibrium. They are explained by a change of the bonding of H, induced by hole trapping, from IR-inactive centres to PH-containing centres, stable only below 80 K. One metastable centre has well-defined geometrical parameters and the other one could be located in a region near from the interface with (Fe,P) precipitates.

Iron related emission spectra in InP

This paper presents a detailed PL study of Fe2+ related four zero-phonon(ZP) lines and their related phonon sidebands. Four zero-phonon transitions at approximate to 2800 cm(-1) along with the accompanying phonon sidebands extending down to 2400 cm(-1). There are ta two prominent regions in the phonon sidebands. One is ascribed to coupling to acoustic-type phonons (2700 cm(-1) region), the other is due to coupling to optic-type phonons (2500 cm(-1) region). Beside broad coupling with lattice modes, there are several groups of lines. They are ascribed to resonant modes, impurities induced gap modes and local modes.

On the nature of iron in InP: A FTIR study

Fe is still the commonly used dopant to fabricate semi-insulating(SI) InP, a key material for high-speed electronic and optoelectronic devices. High resolved absorption spectra of the internal d-d shell transitions at Fe2+ in InP and the related phonon sidebands and a series of iron related absorption Lines are presented. Detailed infrared absorption study of the characteristic spectra of four zero-phonon lines(ZPLs), which are attributed to transitions within the 5D ground state of Fe2+ (3d(6)) on the indium site in a tetrahedral crystal field of phosphorus atoms and their temperature effects are given.