Electronic structure investigation of the cubic inverse perovskite Sc3AlN

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1, and Al L2,3 emission spectra are compared with calculated spectra using first principle density-functional theory including dipole transition matrix elements. The main Sc 3d - N 2p and Sc 3d - Al 3p chemical bond regions are identified at -4 eV and -1.4 eV below the Fermi level, respectively. A strongly modified spectral shape of 3s states in the Al L2,3 emission from Sc3AlN in comparison to pure Al metal is found, which reflects the Sc 3d - Al 3p hybridization observed in the Al L1 emission. The differences between the electronic structure of Sc3AlN, ScN, and Sc metal are discussed in relation to the change of the conductivity and elastic properties.Comment: 11 pages, 5 picture

Growth and characteristics of type-II InAs/GaSb superlattice-based detectors

We report on growth and device performance of infrared photodetectors based on type II InAs/Ga(In)Sb strain layer superlattices (SLs) using the complementary barrier infrared detector (CBIRD) design. The unipolar barriers on either side of the absorber in the CBIRD design in combination with the type-II InAs/GaSb superlattice material system are expected to outperform traditional III-V LWIR imaging technologies and offer significant advantages over the conventional II-VI material based FPAs. The innovative design of CBIRDS, low defect density material growth, and robust fabrication processes have resulted in the development of high performance long wave infrared (LWIR) focal plane arrays at JPL

Origin of the anomalous piezoelectric response in wurtzite Scx_xAl1−x_{1-x}N alloys

The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc$_x$Al$_{1-x}$N alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes from a strong change in the response of the internal atomic coordinates to strain and pronounced softening of C$_{33}$ elastic constant. The underlying mechanism is the flattening of the energy landscape due to a competition between the parent wurtzite and the so far experimentally unknown hexagonal phases of the alloy. Our observation provides a route for the design of materials with high piezoelectric response.Comment: 10 pages, 4 figures, accepted for publication in Phys. Rev. Let

Potentials and Costs for Mitigation of Non-CO2 Greenhouse Gases in Annex 1 Countries: Version 2.0

This report documents the specific methodology of IIASA's GAINS model on methane, nitrous oxide and fluorinated gases that has been used for comparing mitigation efforts across Annex I Parties. More details are available at gains.iiasa.ac.at

Susceptibility of the 2D S=1/2 Heisenberg antiferromagnet with an impurity

We use a quantum Monte Carlo method (stochastic series expansion) to study the effects of a magnetic or nonmagnetic impurity on the magnetic susceptibility of the two-dimensional Heisenberg antiferromagnet. At low temperatures, we find a log-divergent contribution to the transverse susceptibility. We also introduce an effective few-spin model that can quantitatively capture the differences between magnetic and nonmagnetic impurities at high and intermediate temperatures.Comment: 5 pages, 4 figures, v2: Updated data in figures, minor changes in text, v3: Final version, cosmetic change

Increasing the equilibrium solubility of dopants in semiconductor multilayers and alloys

We have theoretically studied the possibility to control the equilibrium solubility of dopants in semiconductor alloys, by strategic tuning of the alloy concentration. From the modeled cases of C0 in SixGe1−x, Zn− and Cd− in GaxIn1−xP it is seen that under certain conditions the dopant solubility can be orders of magnitude higher in an alloy or multilayer than in either of the elements of the alloy. This is found to be due to the solubility’s strong dependence on the lattice constant for size mismatched dopants. The equilibrium doping concentration in alloys or multilayers could therefore be increased significantly. More specifically, Zn− in a GaxIn1−xP multilayer is found to have a maximum solubility for x=0.9, which is 5 orders of magnitude larger than that of pure InP

Controlling dopant solubility in semiconductor alloys

We consider the formation energies and stabilities of dopants in semiconductor alloys. We show that they are not bounded by the formation energies in the related pure materials. On the contrary, by tuning the alloy composition, dopant solubility can be increased significantly above that in the pure materials. Furthermore, it is not always necessary to carry out full defect calculations in alloy supercells, since good estimates of the formation energies at the most stable substitution sites can be obtained by calculating the formation energies in the various component pure materials, but strained to the lattice parameter of the alloy