Results for structural and elastic properties of wurtzite and zinc-blende group-III nitrides are calculated using the recently developed AM05 exchange-correlation (XC) functional. They are compared to calculations based on the local-density approximation or the generalized-gradient approximation. We find that AM05 provides a better agreement with experimental results. The atomic geometries are used to compute the quasiparticle band structures within Hedin's GW approximation, based on an initial electronic structure calculated using the HSE hybrid XC functional. Important band parameters such as gap energies, crystal-field splittings, spin-orbit coupling constants, and momentum matrix elements are derived. The less precisely known hole masses of InN and the anisotropic spin-orbit constants for wurtzite are predicted. The wave-vector-induced spin-orbit splittings of the valence and conduction bands are discussed.

Modern quasiparticle calculations based on hybrid functionals and the GW approximation or a transition-state approach are used to predict natural band discontinuities between wurtzite and zinc-blende polytypes of AlN, GaN, and InN by two alignment methods, a modified Tersoff method for the branch-point energy and the Shockley-Anderson model aligning electrostatic potentials. We find a type-I heterostructure behavior for cubic layers embedded in wurtzite for GaN and InN, while AlN tends to a type-II heterostructure behavior. In addition, the electronic states of wurtzite-zinc-blende superlattices are studied in detail with respect to their energy position and wave-function localization. While the lowest electron states are localized in the cubic inclusion for all nitrides, the localization of the uppermost hole states is less clear but tends to be in the hexagonal matrix. The influence of the built-in internal electric fields is discussed.

Modern parameter-free band-structure calculations are applied to the uppermost valence bands near the ⌫ point. They are based on a nonlocal exchange-correlation starting point for the iteration of the quasiparticle equation and include spin-orbit interaction. The Ga 3d and In 4d electrons remarkably influence the valence-band splittings. Quasiparticle effects shrink the crystal-field splitting ⌬ cf for GaN and increase the inverted ⌫ 1 − ⌫ 5 distance for AlN. Beyond the quasicubic approximation, we find a small anisotropy of the spin-orbit splittings. While for AlN ⌬ so does only weakly depend on the crystal structure, variations are found between zinc blende and wurtzite for GaN or InN.

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The ternary, isostructural, wurtzite-derived group-III mononitride alloys In x Ga 1−x N and In x Al 1−x N are reexamined within a cluster expansion approach. Using density functional theory together with the AM05 exchangecorrelation functional, the total energies and the optimized atomic geometries of all 22 clusters classes of the cluster expansion for each material system are calculated. The computationally demanding calculation of the corresponding quasiparticle electronic structures is achieved for all cluster classes by means of a recently developed scheme to approximately solve the quasiparticle equation based on the HSE06 hybrid functional and the G 0 W 0 approach. Using two different alloy statistics, the configurational averages for the lattice parameters, the mixing enthalpies, and the bulk moduli are calculated. The composition-dependent electronic structures of the alloys are discussed based on configurationally averaged electronic states, band gaps, and densities of states. Ordered cluster arrangements are found to be energetically rather unfavorable, however, they possess the smallest energy gaps and, hence, contribute to light emission. The influence of the alloy statistics on the composition dependencies and the corresponding bowing parameters of the band gaps is found to be significant and should, hence, lead to different signatures in the optical-absorption or -emission spectra.

IMPORTANCE When a novel drug is granted accelerated approval, both its on-label and off-label uses must be taken into account. OBJECTIVES To estimate the potential upper bound of off-label use of erdafitinib to treat advanced cancer with fibroblast growth factor receptor gene (FGFR) alterations, compare it to the upper bound of on-label use in urothelial cancer, and to review studies that may support off-label use. DESIGN, SETTING, AND PARTICIPANTS This cross-sectional study used frequency data on FGFR alterations by cancer type and the estimated number of deaths from all cancers for 2019 in the United States. Mortality statistics were used as surrogates for patients with advanced cancer. Analysis was conducted in May 2019. EXPOSURE Percentage of patients with an FGFR2 or FGFR3 alteration. MAIN OUTCOMES AND MEASURES Estimated number of patients with advanced cancer expressing an FGFR2 or FGFR3 alteration eligible for off-label use of erdafitinib by cancer type; number of studies investigating FGFR-targeting drugs for patients with cancer; and number of ongoing clinical trials on erdafitinib by cancer type. RESULTS A total of 15 cancer types had reported FGFR alterations. Of 455 440 estimated patients who died of cancer in 2019, 17 019 (3.7%) were estimated to have FGFR2 or FGFR3 alterations. Of these patients, 12 955 (76.1%) could be eligible for off-label treatment with erdafitinib. A total of 29 completed studies evaluated FGFR-targeting drugs in 11 cancer types, and 10 ongoing studies are studying erdafitinib for different oncological indications. CONCLUSIONS AND RELEVANCE This study indicates that the potential for off-label use of FGFR inhibitors such as erdafitinib spans a number of cancer types and a large patient population. Systematic trials exploring off-label uses may be desirable for drugs that target clear, identifiable molecular alterations because this may be more efficient than off-label use in identifying clinical scenarios where the agent has activity.

This study aimed to retrospectively evaluate a cohort of patients with prostate cancer and persistent urinary incontinence after radical prostatectomy. From January 2004 to December 2015, eighty-six individuals were identified to have received an AUS implant, provided by a private nonprofit HMO operating in Belo Horizonte, Brazil. On total, there were 91 AUS implants, with a median interval between radical prostatectomy and AUS implant of 3.6 years (IQR 1.9 to 5.5). The rate of AUS cumulative survival, after a median follow-up of 4.1 years (IQR 1.7-7.2 years), was 44% (n=40). The median survival of AUS implants was 2.9 years (IQR 0.5-7.9 years). Thirty-seven AUS implants (40.7%) resulted in grade III surgical complications. There were 5 deaths at 2.1, 4.7, 5.7, 5.7 and 6.5 years of follow-up, but none due to causes directly associated to the AUS implant. Persistent severe incontinence was documented in 14 (15.3%) additional patients. From the 51 AUS implants which resulted in grade III surgical complications or persistent severe incontinence, 24 (47.1%) underwent surgical revisions. Explantation of the sphincter or its components was observed in 6 cases (25.0%). Mechanical failure, described as fluid loss and/or inability to recycle the AUS device, was observed in 4 devices (16.7%). In conclusion, although AUS implants are recommended as the gold-standard treatment of severe urinary incontinence after prostatectomy, the observed high rates of malfunction and grade III adverse events are a matter of concern warranting further assessment on the safety and efficacy of these devices.

Abasic sites (AP site) in a DNA duplex have been experimentally used to produce fluorescent Ag nanoclusters (NC) with a small number of atoms (n ≤ 6).