Search results for "lattice dynamics"

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.

Polar nanoregions in Pb(Mg1/3Nb2/3)O3 (PMN): insights from a supercell approach

2011

Abstract We report construction of a model of polar nanoregions in the PMN relaxor ferroelectric based on first-principles lattice dynamics for chemically ordered supercells [S.A. Prosandeev et al., Phys. Rev. B 70, 134110 (2004)], combined with invariance under permutations and dipole-dipole interaction as a source supporting randomly oriented residual polarization. Representative analytical estimates of polar nanore-gion — supercell mapping reproduce both nonzero local and zero macroscopic polarization of the structure, as well as the temperature change of the supercell anisotropy at cooling and field cooling.

High-pressure structural and lattice dynamical study ofHgWO4

2010

We have synthesized monoclinic mercury tungstate $({\text{HgWO}}_{4})$ and characterized its structural and vibrational properties at room conditions. Additionally, we report the structural and lattice dynamical behavior of ${\text{HgWO}}_{4}$ under high pressure studied by means of x-ray diffraction and Raman-scattering measurements up to 16 GPa and 25 GPa, respectively. The pressure dependence of the structural parameters and Raman-active first-order phonons of monoclinic $C2/c$ ${\text{HgWO}}_{4}$ are discussed in the light of our theoretical first-principles total-energy and lattice dynamics calculations. Our measurements show that the monoclinic phase of ${\text{HgWO}}_{4}$ is stable u…

2015

The recently proposed Wigner function for a particle in an infinite lattice [NJP 14, 103009 (2012)] is extended here to include an internal degree of freedom, as spin. The formalism is developed to account for dynamical processes, with or without decoherence. We show explicit solutions for the case of Hamiltonian evolution under a position-dependent potential, and for evolution governed by a master equation under some simple models of decoherence. Discrete processes are also discussed. Finally we discuss the possibility of introducing a negativity concept for the Wigner function in the case in which the spin degree of freedom is included.

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.

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

2016

The local structure and lattice dynamics in cubic Y2O3were studied at the YK-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.

The Heisenberg dynamics of spin systems: A quasi*‐algebras approach

1996

The problem of the existence of the thermodynamical limit of the algebraic dynamics for a class of spin systems is considered in the framework of a generalized algebraic approach in terms of a special class of quasi*-algebras, called CQ*-algebras. Physical applications to (almost) mean-field models and to bubble models are discussed. © 1996 American Institute of Physics.

Computational and theoretical studies on lattice thermal conductivity and thermal properties of silicon clathrates

2016

The lattice thermal conductivity is usually an intrinsic property in the study of thermoelectricity. In particular, relatively low lattice thermal conductivity is usually a desired feature when higher thermoelectric efficiency is pursued. The mechanisms which lower the lattice thermal conductivity are not known in sufficient detail and deeper understanding about the phenomena is needed and if such understanding is achieved it can be used to design more efficient thermoelectric materials. In this thesis, the lattice thermal conductivity and other thermal properties of several silicon clathrates, which are known to be promising candidates for the thermoelectric applications, are studied by theoreti…

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…

EXAFS study of hydrogen intercalation into ReO 3 using the evolutionary algorithm.

2014

In this study we have investigated the influence of hydrogen intercalation on the local atomic structure of rhenium trioxide using a new approach to EXAFS data analysis, based on the evolutionary algorithm (EA). The proposed EA-EXAFS method is an extension of the conventional reverse Monte Carlo approach but is computationally more efficient. It allows one to perform accurate analysis of EXAFS data from distant coordination shells, taking into account both multiple-scattering and disorder (thermal and static) effects. The power of the EA-EXAFS method is first demonstrated on an example of the model system, pure ReO3, and then it is applied to an in situ study of hydrogen bronze HxReO3 upon …