Search results for " density"
showing 10 items of 2709 documents
First principles simulations of F centers in cubic SrTiO 3
2005
Atomic and electronic structure of regular and O-deficient SrTiO3 have been studied. Several types of first principles atomistic simulations: Hartree-Fock method, Density Functional Theory, and hybrid HF-DFT functionals, have been applied to periodic models that consider supercells of different sizes (ranging between 40 and 240 atoms). We confirm the ionic character of the Sr-O bonds and the high covalency of the Ti-O2 substructure. For the stoichiometric cubic crystal; the lattice constant and bulk modulus correctly reproduce the experimental data whereas the band gap is only properly obtained by the B3PW functional. The relaxed geometry around the F center shows a large expansion of the t…
Multiferroic BiFeO<inf>3</inf> for conductance control at the LaAlO<inf>3</inf>/SrTiO<inf>3</inf>-interface
2015
Multiferroic materials possessing both magnetic and ferroelectric order enable in principle to switch order parameters using not the direct reciprocal field, e.g. to switch the magnetization by an electric field or the electric polarization by a magnetic field. A recent breakthrough was achieved by the demonstration of the ferromagnetic switching of a Co layer with an electric field employing the multiferroic BiFeO 3 [1]. The latter material is a perovskite based oxide that shows stable ferro-electricity as well as an antiferromagnetic order at room temperature [2,3]. Due to a Dzyaloshinskii-Moriya interaction induced by rotation of oxygen octahedra leading to noncollinear Fe-O-Fe bonds a s…
Calculations of radiation-induced point defects, polarons and excitons in ferroelectric perovskites
2002
Abstract We review results of our recent large-scale computer simulations of radiation-induced point defects, excitons and polarons in ABO3 perovskite crystals, focusing mostly on KNbO3 and KTaO3 as representative examples. We have calculated the atomic and electronic structure of defects, their optical absorption, defect-induced electron density redistribution, and activation energies for defect migration. The majority of our results were obtained using the quantum-chemical method of the intermediate neglect of differential overlap (INDO) based on the Hartree–Fock formalism, as well as the shell model (SM). The main findings are compared with those obtained by means of ab initio density fu…
Ultrafast Metamorphosis of a Complex Charge Density Wave in Tantalumdiselenite
2016
Using ultrafast electron diffraction, we record the transformation between a nearly-commensurate and an incommensurate charge-density-wave in 1T-TaS2, which takes place orders of magnitude faster than previously observed for commensurate-to-incommensurate transitions.
Ultrafast Metamorphosis of a Complex Charge-Density Wave
2015
Modulated phases, commensurate or incommensurate with the host crystal lattice, are ubiquitous in solids. The transition between such phases involves formation and rearrangement of domain walls and is generally slow. Using ultrafast electron diffraction, we directly record the photoinduced transformation between a nearly commensurate and an incommensurate charge-density-wave phase in 1T-TaS(2). The transformation takes place on the picosecond time scale, orders of magnitude faster than previously observed for commensurate-to-incommensurate transitions. The transition speed and mechanism can be linked to the peculiar nanoscale structure of the photoexcited nearly commensurate phase.
Relation between the Fukui function and the Coulomb hole
2005
By using a coarse-grain representation of the molecular electronic density, we demonstrate that the value of the condensed Fukui function at an atomic site is directly related to the polarization charge (Coulomb hole) induced by a test electron removed (or added) from (at) the atom. The link between the formation of an electron-hole pair and the condensed Fukui function provides insights on the possible negativity of the Fukui function which is interpreted in terms of two phenomena: overscreening and over-strengthening.
Wide-range thermometer based on the temperature-dependent conductance of planar tunnel junctions
2000
The effect of the Fermi–Dirac distribution on the current through standard planar tunnel junctions is a suitable basis for thermometry in a wide temperature range. In particular, it extends the range spanned by Coulomb-blockade thermometers up to room temperature.
Nonequilibrium effective temperature of superfluid vortex tangle
2006
An effective nonequilibrium temperature in counterflow superfluid turbulence is proposed, as a parameter characterizing a canonical probability distribution function of vortex orientation, and relating the diffusion coefficient of vortex lines to the vortex friction through an Einstein relation.
Laser-induced collective excitations in a two-component Fermi gas
2002
We consider the linear density response of a two-component (superfluid) Fermi gas of atoms when the perturbation is caused by laser light. We show that various types of laser excitation schemes can be transformed into linear density perturbations, however, a Bragg spectroscopy scheme is needed for transferring energy and momentum into a collective mode. This makes other types of laser probing schemes insensitive for collective excitations and therefore well suited for the detection of the superfluid order parameter. We show that for the special case when laser light is coupled between the two components of the Fermi gas, density response is always absent in a homogeneous system.
High-resolution scanning electron microscopy of an ultracold quantum gas
2008
Our knowledge of ultracold quantum gases is strongly influenced by our ability to probe these objects. In situ imaging combined with single-atom sensitivity is an especially appealing scenario, as it can provide direct information on the structure and the correlations of such systems. For a precise characterization a high spatial resolution is mandatory. In particular, the perspective to study quantum gases in optical lattices makes a resolution well below one micrometre highly desirable. Here, we report on a novel microscopy technique, which is based on scanning electron microscopy and allows for the detection of single atoms inside a quantum gas with a spatial resolution of better than 15…