Origin of the efficient light emission from inversion domain boundaries in GaN

Intentionally-produced inversion domain boundaries in GaN have been reported to be highly efficient recombination centers. Here I report a rationale for this phenomenon based on ab initio density-functional calculations. I also propose a model, based on the existence of polarization in GaN, of the observation that a domain boundary acts as a rectifying junction under voltage applied between the two opposite-polarity surfaces.Comment: RevTeX 4 pages, 4 eps figure

First-principles calculation of the piezoelectric tensor d of III-V nitrides

We report direct first-principles density-functional calculations of the piezoelectric tensor \tensor{d} relating polarization to applied stress for the binary compounds AlN, GaN, and InN. The values of \tensor{d} are rather sensitive to the choice of the exchange-correlation functional, and results are presented for both the local-density and gradient approximations. A comparison with experiment and with values predicted indirectly from the elastic and e-piezoconstant tensors is also presented.Comment: RevTeX 3 pages, no figure

First-principles theoretical evaluation of crystalline zirconia and hafnia as gate oxides for Si microelectronics

Parameters determining the performance of the crystalline oxides zirconia (ZrO_2) and hafnia (HfO_2) as gate insulators in nanometric Si electronics are estimated via ab initio calculations of the energetics, dielectric properties, and band alignment of bulk and thin-film oxides on Si (001). With their large dielectric constants, stable and low-formation-energy interfaces, large valence offsets, and reasonable (though not optimal) conduction offsets (electron injection barriers), zirconia and hafnia appear to have a considerable potential as gate oxides for Si electronics.Comment: RevTeX 4 pages, 3 eps figure

Magnetism and unusual Cu valency in quadruple perovskites

We study a selection of Cu-containing magnetic quadruple perovskites (CaCu$_{3}$Ti$_{4}$O$_{12}$, LaCu$_{3}$Fe$_{4}$O$_{12}$, and YCu$_{3}$Co$_{4}$O$_{12}$) by ab initio calculations, and show that Cu is in an effective divalent Cu(II)-like state or a trivalent Cu(III) state depending on the choice of octahedral cation. Based on the electronic structure, we also discuss the role of Mott and Zhang-Rice physics in this materials class.Comment: 5 pages, 4 figure

Dielectric constant boost in amorphous sesquioxides

High-kappa dielectrics for insulating layers are a current key ingredient of microelectronics. X2O3 sesquioxide compounds are among the candidates. Here we show for a typical material of this class, ScO3, that the relatively modest dielectric constant of its crystalline phase is enhanced in the amorphous phase by over 40% (from ~15 to ~22). This is due to the disorder-induced activation of low frequency cation-related modes which are inactive or inefficient in the crystal, and by the conservation of effective dynamical charges (a measure of atomic polarizability). The analysis employs density-functional energy-force and perturbation-theory calculations of the dielectric response of amorphous samples generated by pair-potential molecular dynamics.Comment: 3 pages, 3 figures, submitted to AP

Connection between charge transfer and alloying core-level shifts based on density-functional calculations

The measurement of alloying core-level binding energy (CLBE) shifts has been used to give a precise meaning to the fundamental concept of charge transfer. Here, ab-initio density-functional calculations for the intermetallic compound MgAu are used to investigate models which try to make a connection between the core levels shifts and charge transfer. The calculated CLBE shifts agree well with experiment, and permit an unambiguous separation into initial-state and screening contributions. Interestingly, the screening contribution is large and cannot be neglected in any reasonable description. Comparison of the calculated results with the predictions of simple models show that these models are not adequate to describe the realistic situation. On the positive side, the accuracy of the density-functional calculations indicates that the combination of experiments with such calculations is a powerful tool to investigate unknown systems.Comment: RevTeX 10 pages incl 8 figure

Which radius for the Sun?

The high accuracy reached by solar limb observations, by helioseismic measurements and by Standard Solar Models (SSMs) calculations suggests that general relativity corrections are included when discussing the solar radius. The Allen value (R$_{\odot}$ = 695.99 $\pm$ 0.07 Mm) has to be reduced by 1.5 Km. This correction, which is small as compared with present accuracy, should be kept in mind for future more precise measurements and/or calculations.Comment: Latex, 3 page