Mg acceptor energy levels in AlxInyGa1-x-yN quaternary alloys: An approach to overcome the p-type doping bottleneck in nitrides

The Mg-Ga acceptor energy levels in GaN and random Al8In4Ga20N32 quaternary alloys are calculated using the first-principles band-structure method. We show that due to wave function localization, the MgGa acceptor energy level in the alloy is significantly lower than that of GaN, although the two materials have nearly identical band gaps. Our study demonstrates that forming AlxInyGa1-x-yN quaternary alloys can be a useful approach to lower acceptor ionization energy in the nitrides and thus provides an approach to overcome the p-type doping difficulty in the nitride system.

Structure and magnetic properties of nitrides R3Fe29-xCrxN4

A systematic investigation of nitrides R3F29-xCrxN4 (R = Y, Ce, Nd, Sm, Gd, Tb, and Dy) has been performed. The nitrogen concentration in the nitride R3Fe29-xCrxNy was determined to be y = 4. Nitrogenation leads to a relative volume expansion of about 5.3%. The lattice constants and unit cell volume decrease with increasing rare earth atomic number from Nd to Dy, reflecting the lanthanide contraction. In average, the increase of Curie temperature upon nitrogenation is about 200 K, compared with its parent compound. The nitrogenation also results in a remarkable improvement in the saturation magnetization and anisotropy fields for R3Fe29-x CrxN4 at 4.2 K and room temperature, compared with their parent compounds. A spin reorientation of Nd3Fe24.5Cr4.5N4 occurs at around 368 K, which is 138 K higher than that of Nd3F24.5Cr4.5. Magnetohistory effects of R3Fe29-xCrxN4 (R = Nd and Sm) are observed in a low field of 0.04 T. First-order magnetization process occurs in Sm3Fe24.0Cr5.0N4 in magnetic fields of around 3.0 T at 4.2 K. After nitrogenation the easy magnetization direction of Sm3Fe24.0C5.0 is changed from the easy-cone structure to the uniaxial. The excellent intrinsic magnetic properties of Sm3Fe24.0Cr5.0N4 make this compound a hopeful candidate for new high-performance permanent magnets.

Preparation of 50mm 3C-SiC/Si(111) as Substrates Suited for Ⅲ-Nitrides

50mm SiC films with high electrical uniformity are grown on Si(111) by a newly developed vertical low-pressure chemical vapor deposition (LPCVD) reactor.Both in-situ n- and p-type doping of 3C-SiC are achieved by intentional introduction of ammonia and boron into the precursor gases.The dependence of growth rate and surface morphology on the C/Si ratio and optimized growth conditions is obtained.The best electrical uniformity of 50mm 3C-SiC films obtained by non-contact sheet resistance measurement is ±2.58%.GaN films are grown atop the as-grown 3C-SiC/Si(111) layers using molecular beam epitaxy (MBE).The data of both X-ray diffraction and low temperature photoluminescence of GaN/3C-SiC/Si(111) show that 3C-SiC is an appropriate substrate or buffer layer for the growth of Ⅲ-nitrides on Si substrates with no cracks.

Calculation of bulk modulus on carbon nitrides with chemical bond method

The bulk moduli of some superhard materials were calculated by using the chemical bond method. For simple crystals, such as diamonds, c-BN, SiC, Si, BP, and Ge, the calculated results agree with experimental and theoretical values. For crystals of complex structure, such as beta-BC2N crystal and various structural C3N4 crystals, the results indicate that their bulk moduli are large, but do not exceed that of diamond.

Theory of elasticity and electric polarization effects in the group-III nitrides

In this work, the properties of strained tetrahedrally bonded materials are explored theoretically, with special focus on group-III nitrides. In order to do so, a multiscale approach is taken: accurate quantitative calculations of material properties are carried out in a quantum first-principles frame, for small systems. These properties are then extrapolated and empirical methods are employed to make predictions for larger systems, such as alloys or nanostructures. We focus our attention on elasticity and electric polarization in semiconductors. These quantities serve as input for the calculation of the optoelectronic properties of these systems. Regarding the methods employed, our first-principles calculations use highly- accurate density functional theory (DFT) within both standard Kohn-Sham and generalized (hybrid functional) Kohn-Sham approaches. We have developed our own empirical methods, including valence force field (VFF) and a point-dipole model for the calculation of local polarization and local polarization potential. Our local polarization model gives insight for the first time to local fluctuations of the electric polarization at an atomistic level. At the continuum level, we have studied composition-engineering optimization of nitride nanostructures for built-in electrostatic field reduction, and have developed a highly efficient hybrid analytical-numerical staggered-grid computational implementation of continuum elasticity theory, that is used to treat larger systems, such as quantum dots.

The near-edge structure in energy-loss spectroscopy: many-electron and magnetic effects in transition metal nitrides and carbides

We investigate the ability of the local density approximation (LDA) in density functional theory to predict the near-edge structure in electron energy-loss spectroscopy in the dipole approximation. We include screening of the core hole within the LDA using Slater's transition state theory. We find that anion K-edge threshold energies are systematically overestimated by 4.22 +/- 0.44 eV in twelve transition metal carbides and nitrides in the rock-salt (B1) structure. When we apply this 'universal' many-electron correction to energy-loss spectra calculated within the transition state approximation to LDA, we find quantitative agreement with experiment to within one or two eV for TiC, TiN and VN. We compare our calculations to a simpler approach using a projected Mulliken density which honours the dipole selection rule, in place of the dipole matrix element itself. We find remarkably close agreement between these two approaches. Finally, we show an anomaly in the near-edge structure in CrN to be due to magnetic structure. In particular, we find that the N K edge in fact probes the magnetic moments and alignments of ther sublattice.