Search results for "Materials Science | Hot Paper"
showing 10 items of 1457 documents
Size effects of pyroelectric coefficient and dielectric susceptibility in ferroelectric thin films
2001
We calculate the pyrocoefficient, static dielectric susceptibility profiles and its thickness dependence of ferroelectric thin films. Also, the temperature dependences of above quantities have been calculated. For the calculations we use Landau phenomenological theory, leading to Lame equations. These equations subject to boundary conditions with different extrapolation length on the surfaces have been solved numerically. The divergency of pyroelectric coefficient and static dielectric susceptibility in the vicinity of thickness induced ferroelectric phase transition (i.e. at $l\approx l_c$ or $% T\approx T_{cl}$) has been shown to be the most prominent size effect in ferroelectric thin fil…
Theory of domain structure in ferromagnetic phase of diluted magnetic semiconductors near the phase transition temperature
2006
We discuss the influence of disorder on domain structure formation in ferromagnetic phase of diluted magnetic semiconductors (DMS) of p-type. Using analytical arguments we show the existence of critical ratio $\nu_{\rm {cr}}$ of concentration of charge carriers and magnetic ions such that sample critical thickness $L_{\rm{cr}}$ (such that at $L \nu_{\rm {cr}}$ the sample is monodomain. This feature makes DMS different from conventional ordered magnets as it gives a possibility to control the sample critical thickness and emerging domain structure period by variation of $\nu $. As concentration of magnetic impurities grows, $\nu_{\rm {cr}}\to \infty$ restoring conventional behavior of ordere…
The first principles calculations of the atomic and electronic structure of cubic and orthorhombic LaMnO3 surfaces
2008
Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases. The results obtained are compared with similar studies for other ABO3-perovskites.
Electron spectra in double quantum wells of different shapes
2022
We suggest a method for calculating electronic spectra in ordered and disordered semiconductor structures (superlattices) forming double quantum wells (QW). In our method, we represent the solution of Schr\"odinger equation for QW potential with the help of the solution of the corresponding diffusion equation. This is because the diffusion is the mechanism, which is primarily responsible for amorphization (disordering) of the QW structure, leading to so-called interface mixing. We show that the electron spectrum in such a structure depends on the shape of the quantum well, which, in turn, corresponds to an ordered or disordered structure. Namely, in a disordered substance, QW typically has …
On the theory of domain switching kinetics in ferroelectric thin films
2010
We investigate theoretically the polarization switching kinetics in ferroelectric thin films. In such substances, the domain walls are pinned by (usually dipole) defects, which are present also in ordered samples as technologically unavoidable impurities. This random interaction with dipole pinning centers results, in particular, in exponentially broad distribution of switching times. Under supposition of low pinning centers concentration, we derive the distribution function of switching times showing that it is not simply Lorentzian (as it was first suggested by Tagantsev et al [\prb, {\bf 66}, 214109 (2002)] ), but is a "square of Lorentzian", which is due to the vector nature of electric…
Structure and transport properties of amorphous aluminium silicates: computer simulation studies
2005
The structure and transport properties of SiO2-Al2O3 melts containing 13 mol% and 47 mol% Al2O3 are investigated by means of large scale molecular dynamics computer simulations. The interactions between the atoms are modelled by a pair potential which is a modified version of the one proposed by Kramer et al. [J. Am. Chem. Soc. 64, 6435 (1991)]. Fully equilibrated melts in the temperature range 6000 K >= T > 2000 K are considered as well as glass configurations, that were obtained by a rapid quench from the lowest melt temperatures. Each system is simulated at two different densities in order to study the effect of pressure on structural and dynamic properties. We find that the Al ato…
Evidence of nickel ions dimerization in NiWO$_4$ and NiWO$_4$-ZnWO$_4$ solid solutions probed by EXAFS spectroscopy and reverse Monte Carlo simulatio…
2021
G.B. acknowledges the financial support provided by the State Education Development Agency for project No.1.1.1.2/VIAA/3/19/444 (agreement No. 1.1.1.2/16/I/001) realized at the Institute of Solid State Physics, University of Latvia. A.K. and A.K. would like to thank the support of the Latvian Council of Science project No. lzp-2019/1-0071. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union’s Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
Thermal Expansion in Small Metal Clusters and its Impact on the Electric Polarizability
2000
The thermal expansion coefficients of $\mathrm{Na}_{N}$ clusters with $8 \le N \le 40$ and $\mathrm{Al}_{7}$, $\mathrm{Al}_{13}^-$ and $\mathrm{Al}_{14}^-$ are obtained from {\it ab initio} Born-Oppenheimer LDA molecular dynamics. Thermal expansion of small metal clusters is considerably larger than that in the bulk and size-dependent. We demonstrate that the average static electric dipole polarizability of Na clusters depends linearly on the mean interatomic distance and only to a minor extent on the detailed ionic configuration when the overall shape of the electron density is enforced by electronic shell effects. The polarizability is thus a sensitive indicator for thermal expansion. We …
Pressure effects on the structural and electronic properties of ABX4 scintillating crystals
2008
Studies at high pressures and temperatures are helpful for understanding the physical properties of the solid state, including such classes of materials as, metals, semiconductors, superconductors, or minerals. In particular, the phase behaviour of ABX4 scintillating materials is a challenging problem with many implications for other fields including technological applications and Earth and planetary sciences. A great progress has been done in the last years in the study of the pressure-effects on the structural and electronic properties of these compounds. In particular, the high-pressure structural sequence followed by these compounds seems now to be better understood thanks to recent exp…
Lattice-Boltzmann and finite difference simulations for the permeability of three-dimensional porous media
2002
Numerical micropermeametry is performed on three dimensional porous samples having a linear size of approximately 3 mm and a resolution of 7.5 $\mu$m. One of the samples is a microtomographic image of Fontainebleau sandstone. Two of the samples are stochastic reconstructions with the same porosity, specific surface area, and two-point correlation function as the Fontainebleau sample. The fourth sample is a physical model which mimics the processes of sedimentation, compaction and diagenesis of Fontainebleau sandstone. The permeabilities of these samples are determined by numerically solving at low Reynolds numbers the appropriate Stokes equations in the pore spaces of the samples. The physi…