Electronic structure calculations are reported for Gd in GaN on Ga as well as on N site and for pairs of Gd on neighboring Ga and N sites, using the full-potential linearized muffin-tin orbital method in the local spin density approximation with Hubbard U corrections (LSDA+U). The energy of formation for the N site is found to be much higher than for the Ga site even after relaxations are included. The GdN configuration is found to be at best metastable (in ZB). In WZ and in the pair configurations, the Gd is found to move toward an interstitial site leaving a nitrogen vacancy behind. The electronic structure of these structures and their magnetic moments are discussed.

The electronic structure of nitrogen vacancies in gadolinium nitride are studied using the full-potential linearized muffin-tin orbital method in the local spin density approximation with Hubbard U corrections (LSDA+U). The vacancy is found to have two localized defect levels in the gap, one of each spin. The third electron of each vacancy in the neutral state dopes the conduction band. The single positive state is found to be the ground state for Fermi levels located anywhere within the band gap. The vacancy has a net magnetic moment of 1 μB in the neutral charge state. The presence of the vacancy is found to increase the average exchange interactions between Gd atoms and hence the Curie temperature but only by about a factor 2 compared to GdN without vacancies.

A method to calculate the multiplet states of lanthanide impurities in solids is presented. This approach is based on a semi-empirical density functional method which includes corrections to account for the correlation and spin-orbit coupling of the 4f electrons. Specific multiplet states of the rare earth are produced by constraining the system. This approach is then used to investigate some of the properties of substitutional europium impurities in gallium nitride, reproducing the relative energy of two multiplets, and discussing a potential excitation mechanism for these centers.

Gd:GaN layers grown with different Gd concentrations by molecular beam epitaxy (MBE) are studied using photoconductivity and photo-thermoelectric power spectroscopy. Our study reveals that the incorporation of Gd produces a large concentration of acceptor-like defects in the GaN lattice. The defect band is found to be located ~450meV above the valence band. Moreover, the concentration of defects is found to increase with the Gd concentration. The effect of annealing on the structural and the magnetic properties of GaN implanted with Gd is also investigated. A clear correlation between the saturation magnetization and the defect density is observed in implanted samples. The colossal magnetic moment per Gd ion and the ferromagnetism observed in this material is explained in terms of the formation of giant defect cluster around each Gd ion.

We report the magnetic field splittings of emission lines assigned to the 5D0–7F2 transitions of Eu3+ centres in GaN. The application of a magnetic field in the c-axis direction (B‖c) leads to a splitting of the major lines at 621 nm, 622 nm and 622.8 nm into two components. The Zeeman splitting is linear with magnetic field up to 5 Tesla for each line. In contrast, a magnetic field applied in the growth plane (B┴c) does not influence the photoluminescence spectra. The estimated g-factors vary slightly from sample to sample with mean values of g‖ ~2.8, ~1.5 and ~2.0 for the emission lines at 621 nm, 622 nm and 622.8 nm respectively.

In this work, a room temperature spin-polarized LED based on ferromagnetic Ga1-xGdxN is reported. The device was grown by metalorganic chemical vapor deposition (MOCVD) and is the first report of a spin-LED based on Ga1-xGdxN. Electroluminescence from this device had a degree of polarization of 14.6% at 5000 Gauss and retained a degree of polarization of 9.3% after removal of the applied magnetic field. Ga1-xGdxN thin films were grown on 2 μm GaN templates and were co-doped with Si and Mg to achieve n-type and p-type materials. Co-doping of the Ga1-xGdxN films with Si produced conductive n-type material, while co-doping with Mg produced compensated p-type material. Both Si and Mg co-doped films exhibited room temperature ferromagnetism, measured by vibrating sample magnetometry.

Transition metal (Cr) and rare-earth (Dd, Dy) doped III-nitride semiconductor bulk layers and superlattice (SL) structures are grown on sapphire (0001) substrates and GaN (0001) templates by plasma-assisted molecular-beam epitaxy. For the GaGdN/GaN and InGaGdN/GaN SL and Si co-doped samples, enhancement of magnetization and magnetic moment are observed, suggesting the carrier-mediated ferromagnetism. Low temperature growth of GaGdN can increase the Gd concentration and magnetization. Results for the Dy-doped GaN as well as the GaCrN/AlN/GaCrN tunnel magneto-resistance (TMR) diodes are also described.

Due to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67μB.

Structural and magneto-optical properties of Ni-doped amorphous AlN layers (a-AlN) deposited by radio frequency (rf) sputtering on Silicon (001) substrates were investigated. The as-grown material exhibits weak ferromagnetic behavior as evidenced by the magneto-optic Kerr effect (MOKE) measurement with Kerr rotation less than 100 μrad at room temperature regardless of the Ni fraction. The samples with a Ni concentration below 10 at.% show a weak but monotonically increasing MOKE signal with post-growth annealing temperature. A hundred-fold increase in the Kerr rotation value was observed for samples with Ni content exceeding 20 at.% after thermal annealing at 450°C in nitrogen; and the Kerr rotation value abruptly decreases above that temperature. The morphology of as-grown and annealed a-AlN:Ni films were characterized by small angle x-ray scattering and transmission electron microscopy. It was found that the as-deposited film contains nano-particles of different sizes with average diameters less than 30 nm. The size distribution of nano-particles in the thermally annealed a-AlN:Ni was studied as a function of annealing time and temperature. The results correlate well with those obtained from the MOKE measurements.

The structural, magnetic, and electronic properties of dilute Mn-doped scandium nitride thin films grown by radio frequency N-plasma molecular beam epitaxy are explored. The results indicate a small magnetization extending up to as high as 350K. There is a slight dependence on the manganese concentration, with the lower Mn concentration showing a larger saturation magnetization.