Search results for "Lattice dynamics"
showing 10 items of 24 documents
Étude théorique de la dynamique du réseau de PbTiO3 dans la phase quadratique
1999
Resume La dynamique du reseau du titanate de plomb PbTiO 3 est etudiee en phase quadratique a l'aide d'un modele a coquille tenant compte des polarisabilites electroniques des ions de la maille elementaire et des interactions a longue et a courte portee. Les resultats de nos calculs mettent en evidence le role important joue par l'anisotropie de la polarisabilite electronique de l'oxygene. Il est montre aussi que les courbes de dispersion des phonons calculees dans la premiere zone de Brillouin sont en bon accord avec l'experience.
High-pressure Raman spectroscopy and lattice-dynamics calculations on scintillating MgWO4: Comparison with isomorphic compounds
2011
Research was financed by the Spanish Ministerio de Educacion y Ciencia (MEC) under Grants No. MAT2010-21270-C04-01/02/04, and No. CSD-2007-00045. J. R.-F. thanks the MEC for support through the FPI program, as well as the SPP1236 central facility in Frankfurt for its use. F. J. M. acknowledges support from Vicerrectorado de Investigacion y Desarrollo de la Universitat Politecnica de Valencia (UPV) (Grant No. UPV2010-0096). A. M. and P. R.-H. acknowledge the supercomputer time provided by the Red Espanola de Supercomputacion. A. F. appreciates support from the German Research Foundation (Grant No. FR2491/2-1).
Pressure and temperature dependence of the lattice dynamics ofCuAlO2investigated by Raman scattering experiments andab initiocalculations
2006
We have studied the vibrational properties of $\mathrm{Cu}\mathrm{Al}{\mathrm{O}}_{2}$ by means of Raman scattering in ambient conditions, at low temperature, and also at high pressure. Results are discussed in the framework of an ab initio calculation. Raman active modes have wave numbers ${\ensuremath{\sigma}}_{{E}_{g}}=418.1\ifmmode\pm\else\textpm\fi{}0.2\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$ and ${\ensuremath{\sigma}}_{{A}_{1g}}=767.2\ifmmode\pm\else\textpm\fi{}0.3\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{\ensuremath{-}1}$. Polarized measurements with single crystals have confirmed their symmetry. We present and discuss the phonon-dispersion curves. Below $200\phant…
Structural investigations on diorganotin and triorganotin(IV) phosphomycin derivatives.
2008
Abstract Four new diorganotin(IV), (R = Me, Bu), and triorganotin(IV), (R = Me, Ph), derivatives of the phosphomycin disodium salt antibiotic[(1R,2S)-1,2-epoxypropylphosphonate]Na2 have been synthesized and their solid state configuration studied by X-ray crystallography, FT-IR, Mossbauer, UV–Vis spectroscopies. The X-ray diffraction investigation, performed on the bis[trimethyltin(IV)]phosphomycin, showed that the coordination geometry at all the Sn atoms is trigonal bipyramidal. The structure of the complex forms an unusual polymeric zig-zag planar network. The FT-IR and the 119Sn Mossbauer studies supported the formation of trigonal bipyramidal (Tbp) molecular structures, both in the dio…
Magnon and Phonon Excitations in Nanosized NiO
2019
Single-crystal, microcrystalline and nanocrystalline nickel oxides (NiO) have been studied by Raman spectroscopy. A new band at ~200 cm-1 and TO-LO splitting of the band at 350–650 cm-1 have been found in the spectra of single-crystals NiO(100), NiO(110) and NiO(111). The Raman spectra of microcrystalline (1500 nm) and nanocrystalline (13–100 nm) NiO resemble those of the single crystals. They all contain the two-magnon band at 1500 cm-1, indicating that the oxides remain at room temperature in the antiferromagnetic phase. Besides, a new sharp Raman band has been observed at 500 cm-1 in nanocrystalline NiO. Its temperature dependence suggests the magnetic origin of the band, possibly associ…
Mossbauer spectroscopic studies on the molecular dynamics of organotin(IV) polymers
1981
Abstract Linear organotin(IV) polymers with tin appended to the polymer chain or inserted into the polymer backbone have been characterized by Mossbauer spectroscopy. The lattice dynamics of three representative examples of these classes, as well as of a cross-linked organotin(IV) polymer, have been investigated by temperature-dependent Mossbauer spectroscopy. It has been shown that parameters associated with polymers having low interchain interactions practically correspond to those of molecular, non-coupled, solids.
Dynamics of BF 4 - anion reorientation in the spin-crossover compound [Fe(1-n-propyl-1H-tetrazole) 6 ](BF 4 ) 2 and in its Zn II analogue
1999
19 F and 11 B spin-lattice relaxation times were measured in [ Zn ( ptz ) 6 ] ( BF 4 ) 2 and in the spin-crossover compound [ Fe ( ptz ) 6 ] ( BF 4 ) 2 . For both compounds BF 4 - anion reorientation is active above 50 K. For [ Zn ( ptz ) 6 ] ( BF 4 ) 2 , the anion-reorientation dynamics is different in the temperature regions of 50-90 K, 90-120 K, and above 150 K; between 120 and 150 K it changes rapidly reflecting a structural change. In [ Fe ( ptz ) 6 ] ( BF 4 ) 2 the mechanism for the paramagnetic relaxation involving the 19 F nuclei is found to be of the diffusion-limited type according to the theory of Lowe and Tse. The present results prove that the spin-crossover takes place in a dy…
Thermal disorder and correlation effects in anti-perovskite-type copper nitride
2017
This work has been supported by the Latvian National Research Program IMIS2. The EXAFS experiment has been financed from the European Community's Seventh Framework Programme under grant agreement No. 226716 (Project I-20100098 EC). J.T. also gratefully acknowledges support from the National Science Foundation under the DMREF program Grant No. CHE-1534184.
Pressure effects on the vibrational properties of alpha-Bi2O3: an experimental and theoretical study
2014
We report an experimental and theoretical high-pressure study of the vibrational properties of synthetic monoclinic bismuth oxide (alpha-Bi2O3), also known as mineral bismite. The comparison of Raman scattering measurements and theoretical lattice-dynamics ab initio calculations is key to understanding the complex vibrational properties of bismite. On one hand, calculations help in the symmetry assignment of phonons and to discover the phonon interactions taking place in this low-symmetry compound, which shows considerable phonon anticrossings; and, on the other hand, measurements help to validate the accuracy of first-principles calculations relating to this compound. We have also studied …
Long-range effects on the periodic deformable sine-Gordon chains
1999
The model of long-range interatomic interactions is found to reveal a number of new features, closely connected with the substrate potential shape parameter s. The phase trajectories, as well as an analytical analysis, provide information on a disintegration of solitons upon reaching some critical values of the lattice parameters. An implicit form for two classes of these topological solitons (kink) is calculated exactly.