Search results for "Materials Science | Hot Paper"
showing 10 items of 1457 documents
Ab initio modeling of oxygen impurity atom incorporation into uranium mononitride surface and subsurface vacancies
2011
The incorporation of oxygen atoms has been simulated into either nitrogen or uranium vacancy at the UN(001) surface, sub-surface or central layers. For calculations on the corresponding slab models both the relativistic pseudopotentials and the method of projector augmented-waves (PAW) as implemented in the VASP computer code have been used. The energies of O atom incorporation and solution within the defective UN surface have been calculated and discussed. For different configurations of oxygen ions at vacancies within the UN(001) slab, the calculated density of states and electronic charge re-distribution was analyzed. Considerable energetic preference of O atom incorporation into the N-v…
Chemisorption of a molecular oxygen on the UN(001) surface: Ab initio calculations
2010
The results of DFT GGA calculations on oxygen molecules adsorbed upon the (0 0 1) surface of uranium mononitride (UN) are presented and discussed. We demonstrate that O2 molecules oriented parallel to the substrate can dissociate either (i) spontaneously when the molecular center lies above the surface hollow site or atop N ion, (ii) with the activation barrier when a molecule sits atop the surface U ion. This explains fast UN oxidation in air.
The enhancement of ferromagnetism in uniaxially stressed diluted magnetic semiconductors
2003
We predict a new mechanism of enhancement of ferromagnetic phase transition temperature $T_c$ in uniaxially stressed diluted magnetic semiconductors (DMS) of p-type. Our prediction is based on comparative studies of both Heisenberg (inherent to undistorted DMS with cubic lattice) and Ising (which can be applied to strongly enough stressed DMS) models in a random field approximation permitting to take into account the spatial inhomogeneity of spin-spin interaction. Our calculations of phase diagrams show that area of parameters for existence of DMS-ferromagnetism in Ising model is much larger than that in Heisenberg model.
High-pressure x-ray diffraction study of SrMoO4 and pressure-induced structural changes
2007
SrMoO4 was studied under compression up to 25 GPa by angle-dispersive x-ray diffraction. A phase transition was observed from the scheelite-structured ambient phase to a monoclinic fergusonite phase at 12.2(9) GPa with cell parameters a = 5.265(9) A, b = 11.191(9) A, c = 5.195 (5) A, and beta = 90.9, Z = 4 at 13.1 GPa. There is no significant volume collapse at the phase transition. No additional phase transitions were observed and on release of pressure the initial phase is recovered, implying that the observed structural modifications are reversible. The reported transition appeared to be a ferroelastic second-order transformation producing a structure that is a monoclinic distortion of t…
High-pressure structural phase transitions in CuWO4
2010
We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-dynamics calculations. Experiments provide evidence that a structural phase transition takes place at 10 GPa from the low-pressure triclinic phase (P-1) to a monoclinic wolframite-type structure (P2/c). Calculations confirmed this finding and indicate that the phase transformation involves a change in the magnetic order. In addition, the equation of state for the triclinic phase is determined: V0 = 132.8(2) A3, B0 = 139 (6) GPa and = 4. Furthermore, experim…
Skyrmion Lattice Phases in Thin Film Multilayer
2020
Phases of matter are ubiquitous with everyday examples including solids and liquids. In reduced dimensions, particular phases, such as the two-dimensional (2D) hexatic phase and corresponding phase transitions occur. A particularly exciting example of 2D ordered systems are skyrmion lattices, where in contrast to previously studied 2D colloid systems, the skyrmion size and density can be tuned by temperature and magnetic field. This allows us to drive the system from a liquid phase to a hexatic phase as deduced from the analysis of the hexagonal order. Using coarse-grained molecular dynamics simulations of soft disks, we determine the skyrmion interaction potentials and we find that the sim…
Effects of high pressure on the optical absorption spectrum of scintillating PbWO4 crystals
2006
The pressure behavior of the absorption edge of PbWO4 was studied up to 15.3 GPa. It red-shifts at -71 meV/GPa below 6.1 GPa, but at 6.3 GPa the band-gap collapses from 3.5 eV to 2.75 eV. From 6.3 GPa to 11.1 GPa, the absorption edge moves with a pressure coefficient of -98 meV/GPa, undergoing additional changes at 12.2 GPa. The results are discussed in terms of the electronic structure of PbWO4 which attribute the behavior of the band-gap to changes in the local atomic structure. The changes observed at 6.3 GPa and 12.2 GPa are attributed to phase transitions.
Domain-Enhanced Interlayer Coupling in Ferroelectric/Paraelectric Superlattices
2004
We investigate the ferroelectric phase transition and domain formation in a periodic superlattice consisting of alternate ferroelectric (FE) and paraelectric (PE) layers of nanometric thickness. We find that the polarization domains formed in the different FE layers can interact with each other via the PE layers. By coupling the electrostatic equations with those obtained by minimizing the Ginzburg-Landau functional we calculate the critical temperature of transition Tc as a function of the FE/PE superlattice wavelength and quantitatively explain the recent experimental observation of a thickness dependence of the ferroelectric transition temperature in KTaO3/KNbO3 strained-layer superlatti…
Optical properties of Ge-oxygen defect center embedded in silica films
2007
The photo-luminescence features of Ge-oxygen defect centers in a 100nm thick Ge-doped silica film on a pure silica substrate were investigated by looking at the emission spectra and time decay detected under synchrotron radiation excitation in the 10-300 K temperature range. This center exhibits two luminescence bands centered at 4.3eV and 3.2eV associated with its de-excitation from singlet (S1) and triplet (T1) states, respectively, that are linked by an intersystem crossing process. The comparison with results obtained from a bulk Ge-doped silica sample evidences that the efficiency of the intersystem crossing rate depends on the properties of the matrix embedding the Ge-oxygen defect ce…
Instability of the topological surface state in Bi$_2$Se$_3$ upon deposition of gold
2017
Momentum-resolved photoemission spectroscopy indicates the instability of the Dirac surface state upon deposition of gold on the (0001) surface of the topological insulator Bi2Se3. Based on the structure model derived from extended x-ray absorption fine structure experiments showing that gold atoms substitute bismuth atoms, first-principles calculations provide evidence that a gap appears due to hybridization of the surface state with gold d states near the Fermi level. Our findings provide insights into the mechanisms affecting the stability of the surface state.