22 research outputs found
Thermal Stabilization of the HCP Phase in Titanium
We have used a tight-binding model that is fit to first-principles
electronic-structure calculations for titanium to calculate quasi-harmonic
phonons and the Gibbs free energy of the hexagonal close-packed (hcp) and omega
crystal structures. We show that the true zero-temperature ground-state is the
omega structure, although this has never been observed experimentally at normal
pressure, and that it is the entropy from the thermal population of phonon
states which stabilizes the hcp structure at room temperature. We present the
first completely theoretical prediction of the temperature- and
pressure-dependence of the hcp-omega phase transformation and show that it is
in good agreement with experiment. The quasi-harmonic approximation fails to
adequately treat the bcc phase because the zero-temperature phonons of this
structure are not all stable
Comparison of structural transformations and superconductivity in compressed Sulfur and Selenium
Density-functional calculations are presented for high-pressure structural
phases of S and Se. The structural phase diagrams, phonon spectra,
electron-phonon coupling, and superconducting properties of the isovalent
elements are compared. We find that with increasing pressure, Se adopts a
sequence of ever more closely packed structures (beta-Po, bcc, fcc), while S
favors more open structures (beta-Po, simple cubic, bcc). These differences are
shown to be attributable to differences in the S and Se core states. All the
compressed phases of S and Se considered are calculated to have weak to
moderate electron-phonon coupling strengths consistent with superconducting
transition temperatures in the range of 1 to 20 K. Our results compare well
with experimental data on the beta-Po --> bcc transition pressure in Se and on
the superconducting transition temperature in beta-Po S. Further experiments
are suggested to search for the other structural phases predicted at higher
pressures and to test theoretical results on the electron-phonon interaction
and superconducting properties
Effect of spin-orbit coupling on the actinide dioxides AnO2 (An=Th, Pa, U, Np, Pu, and Am): A screened hybrid density functional study
We present a systematic comparison of the lattice structures, electronic density of states, and band gaps of actinide dioxides, AnO2 (An=Th, Pa, U, Np, Pu, and Am) predicted by the Heyd-Scuseria-Ernzerhof screened hybrid density functional (HSE) with the self-consistent inclusion of spin-orbit coupling (SOC). The computed HSE lattice constants and band gaps of AnO2 are in consistently good agreement with the available experimental data across the series, and differ little from earlier HSE results without SOC. ThO2 is a simple band insulator (f 0), while PaO2, UO2, and NpO2 are predicted to be Mott insulators. The remainders (PuO2 and AmO2) show considerable O2p/An5f mixing and are classified as charge-transfer insulators. We also compare our results for UO2, NpO2, and PuO2 with the PBE+U, self interaction correction (SIC), and dynamic mean-field theory (DMFT) many-body approximations
Effect of quantum confinement on exciton-phonon interactions
We investigate the homogeneous linewidth of localized type-I excitons in
type-II GaAs/AlAs superlattices. These localizing centers represent the
intermediate case between quasi-two-dimensional (Q2D) and
quasi-zero-dimensional localizations. The temperature dependence of the
homogeneous linewidth is obtained with high precision from
micro-photoluminescence spectra. We confirm the reduced interaction of the
excitons with their environment with decreasing dimensionality except for the
coupling to LO-phonons. The low-temperature limit for the linewidth of these
localized excitons is five times smaller than that of Q2D excitons. The
coefficient of exciton-acoustic-phonon interaction is 5 ~ 6 times smaller than
that of Q2D excitons. An enhancement of the average exciton-LO-phonon
interaction by localization is found in our sample. But this interaction is
very sensitive to the detailed structure of the localizing centers.Comment: 6 pages, 4 figure
Reevaluating electron-phonon coupling strengths: Indium as a test case for ab initio and many-body-theory methods
Using indium as a test case, we investigate the accuracy of the
electron-phonon coupling calculated with state-of-the-art ab initio and
many-body theory methods. The ab initio calculations -- where electrons are
treated in the local-density approximation, and phonons and the electron-phonon
interaction are treated within linear response -- predict an electron-phonon
spectral function alpha^2 F(omega) which translates into a relative tunneling
conductance that agrees with experiment to within one part in 1000. The
many-body theory calculations -- where alpha^2 F(omega) is extracted from
tunneling data by means of the McMillan-Rowell tunneling inversion method --
provide spectral functions that depend strongly on details of the inversion
process. For the the most important moment of alpha^2 F(omega), the
mass-renormalization parameter lambda, we report 0.9 +/- 0.1, in contrast to
the value 0.805 quoted for nearly three decades in the literature. The ab
initio calculations also provide the transport electron-phonon spectral
function alpha_{tr}^2 F(omega), from which we calculate the resistivity as a
function of temperature in good agreement with experiment.Comment: 16 pages, 5 figure
Fludarabine, cytarabine, granulocyte colony-stimulating factor, and idarubicin with gemtuzumab ozogamicin improves event-free survival in younger patients with newly diagnosed aml and overall survival in patients with npm1 and flt3 mutations
Purpose
To determine the optimal induction chemotherapy regimen for younger adults with newly diagnosed AML without known adverse risk cytogenetics.
Patients and Methods
One thousand thirty-three patients were randomly assigned to intensified (fludarabine, cytarabine, granulocyte colony-stimulating factor, and idarubicin [FLAG-Ida]) or standard (daunorubicin and Ara-C [DA]) induction chemotherapy, with one or two doses of gemtuzumab ozogamicin (GO). The primary end point was overall survival (OS).
Results
There was no difference in remission rate after two courses between FLAG-Ida + GO and DA + GO (complete remission [CR] + CR with incomplete hematologic recovery 93% v 91%) or in day 60 mortality (4.3% v 4.6%). There was no difference in OS (66% v 63%; P = .41); however, the risk of relapse was lower with FLAG-Ida + GO (24% v 41%; P < .001) and 3-year event-free survival was higher (57% v 45%; P < .001). In patients with an NPM1 mutation (30%), 3-year OS was significantly higher with FLAG-Ida + GO (82% v 64%; P = .005). NPM1 measurable residual disease (MRD) clearance was also greater, with 88% versus 77% becoming MRD-negative in peripheral blood after cycle 2 (P = .02). Three-year OS was also higher in patients with a FLT3 mutation (64% v 54%; P = .047). Fewer transplants were performed in patients receiving FLAG-Ida + GO (238 v 278; P = .02). There was no difference in outcome according to the number of GO doses, although NPM1 MRD clearance was higher with two doses in the DA arm. Patients with core binding factor AML treated with DA and one dose of GO had a 3-year OS of 96% with no survival benefit from FLAG-Ida + GO.
Conclusion
Overall, FLAG-Ida + GO significantly reduced relapse without improving OS. However, exploratory analyses show that patients with NPM1 and FLT3 mutations had substantial improvements in OS. By contrast, in patients with core binding factor AML, outcomes were excellent with DA + GO with no FLAG-Ida benefit