Study Of Lattice Dynamics Research Articles

Lattice dynamics study of the structural transition in IrTe2

In this work, we perform a systematic study of the lattice dynamics of IrTe using temperature dependence of X-ray diffraction experiment. It is found that the lattice structural symmetry of IrTe changes from trigonal (space group ) into monoclinic () below the phase transition temperature (). Remarkably, experimental results show that the trigonal cell still insists below , which coexists intrinsically with the monoclinic cell. After the phase transition, the proportion of the monoclinic cell almost remains unchanged. The structure phase transition temperatures determined from cooling and warming are 240 K and 265 K, respectively. Moreover, the superlattice phase is found with 13.5 , which is suggested to be caused by the destabilization of polymeric Te–Te bonds.

High-pressure lattice dynamics in wurtzite and rocksalt indium nitride investigated by means of Raman spectroscopy

We present an experimental and theoretical lattice-dynamical study of InN at high hydrostatic pressures. We perform Raman scattering measurements on five InN epilayers, with different residual strain and free electron concentrations. The experimental results are analyzed in terms of ab initio lattice-dynamical calculations on both wurtzite InN (w-InN) and rocksalt InN (rs-InN) as a function of pressure. Experimental and theoretical pressure coefficients of the optical modes in w-InN are compared, and the role of residual strain on the measured pressure coefficients is analyzed. In the case of the LO band, we analyze and discuss its pressure behavior considering the double-resonance mechanism responsible for the selective excitation of LO phonons with large wave vectors in w-InN. The pressure behavior of the L − coupled mode observed in a heavily doped n-type sample allows us to estimate the pressure dependence of the electron effective mass in w-InN. The results thus obtained are in good agreement with k · p theory. The wurtzite-to-rocksalt phase transition on the upstroke cycle and the rocksalt-to-wurtzite backtransition on the downstroke cycle are investigated, and the Raman spectra of both phases are interpreted in terms of DFT lattice-dynamical calculations.

High-pressure studies of lattice dynamics and magnetism by nuclear resonance scattering

High-pressure studies of lattice dynamics and magnetism by nuclear resonance scattering

Lattice design and beam dynamics studies for the PLS-II

Pohang Light Source (PLS) [1] had operated for 14 year successfully. To meet the request of the increasing user community, the PLS-II that is the upgrade project of PLS have been carried out. Main design goals of the PLS-II lattice are to increase beam energy to 3 GeV, to increase number of insertion devices by factor of two (20 IDs), to increase beam current to 400 mA and to reduce beam emittance below 10 nm with existing PLS tunnel and injection system. Following the desired design criteria, DBA lattice had been chosen such that the full storage ring includes 12 long straight sections and 12 short straight sections for installation of insertion devices with keeping beam emittance as small as possible. Through the six months of commissioning in the later half of 2011 and user operation in full period of 2012, we have successfully operated 14 insertion devices operation and top-up operation with 200 mA beam current and 5.8 nm beam emittance. It is especially important that good understanding of the machine operation and limitations can be achieved by comparison of experimental and simulation data during realizing final PLS-II goal and stable operation. Therefore, this paper describes the results of lattice design and beam dynamics studies for the PLS-II [2,3].

Influence of magnetic order on phonon spectra of multiferroic orthorhombic YMnO3

We perform a first-principles study of lattice dynamics in the low-temperature P21nm phase of orthorhombic YMnO3. By considering several possible antiferromagnetic types, we show how magnetic ordering of the system affects its vibrational properties. We find that the experimentally observed magnetic E-type corresponds to the most energetically favorable state and yields phonon spectra, which are consistent with experimental observations. The influence of on-site Coulomb correlations on phonon spectra is also examined. Such effects produce noticeable changes in the spectra and provide a step toward a more accurate description of lattice dynamics in YMnO3.

Insight into cation disorder of Li2Fe0.5Mn0.5SiO4

Transition metal lithium orthosilicates are promising cathode materials for lithium-ion batteries. Here we report a combined experimental (in situ X-ray diffraction) and computational (static lattice and molecular dynamics) study of the thermal behavior of the Li2Fe0.5Mn0.5SiO4 orthosilicate from room temperature to 950°C. Our X-ray results showed that Pmnb polymorph is the most stable all over the explored temperature range. A significant cation disorder up to 80%, based on the anti-site defect, was found. The defect concentration depends on the synthesis route and temperature, and is completely reversible after the thermal treatments. Moreover, a careful analysis of the impurity phases allowed us to identify Li2SiO3, Fe3O4 and Li3Fe5O8, the last one never reported before. The minimization of defects by opportunely tuning the synthetic parameters would be of great importance in view of potential applications of these materials in lithium batteries.

Anomalous surface lattice dynamics in the low-temperature phase of Ba(Fe 1− x Co x ) 2 As 2

In complex materials, how correlation between charge, spin, and lattice affects the emergent phenomena remains unclear. The newly discovered iron-based high-temperature superconductors and related compounds present to the community a prototype family of materials, where interplay between charge, spin, and lattice degrees of freedom can be explored. With the occurrence of structural, magnetic, and superconducting transitions in the bulk of these materials, creating a surface will change the delicate balance between these phases, resulting in new behavior. A surface lattice dynamics study on (001) Ba(Fe(1-x)Co(x))(2)As(2), through electron energy loss spectroscopy measurements, reveals unusual temperature dependence of both the phonon frequency and line width in the low-temperature orthorhombic phase. The rate of change of phonon frequency with temperature is gigantic, two orders of magnitude larger than in the bulk. This behavior cannot be explained using conventional models of anharmonicity or electron-phonon coupling; instead, it requires that a large surface-spin-charge-lattice coupling be included. Furthermore, the higher surface-phase-transition temperature driven by surface stabilization of the low-temperature orthorhombic phase seems to turn the first-order transition (bulk) into the second-order type, equivalent to what is observed in the bulk by applying a uniaxial pressure. Such equivalence indicates that the surface mirrors the bulk under extreme conditions.

Perovskite ferroelectric nanomaterials

In this review, the main concept of ferroelectricity of perovskite oxides and related materials at nanometer scale and existing difficulties in the synthesis of those nanocrystals are discussed. Important effects, such as depolarization field and size effect, on the existence of ferroelectricity in perovskite nanocrystals are deliberated. In the discussion of modeling works, different theoretical calculations are pinpointed focusing on their studies of lattice dynamics, phase transitions, new origin of ferroelectricity in nanostructures, etc. As the major part of this review, recent research progress in the facile synthesis, characterization and various applications of perovskite ferroelectric nanomaterials, such as BaTiO₃, PbTiO₃, PbZrO₃, and BiFeO₃, are also scrutinized. Perspectives concerning the future direction of ferroelectric nanomaterials research and its potential applications in renewable energy, etc., are presented. This review provides an overview in this area and guidance for further studies in perovskite ferroelectric nanomaterials and their applications.

The pressure-induced amorphous state of acetonitrile

High-pressure Raman scattering studies are performed on acetonitrile in a diamond anvil cell up to 24.8 GPa at room temperature. The results show that liquid acetonitrile transforms into β phase at 0.3 GPa, and then into α phase at 0.8 GPa. With increasing pressure, the α to γ phase transition is observed at 9.8 GPa which results from the rearrangement of molecular structure. After further increasing the pressure to 21.5 GPa, the external Raman modes of acetonitrile completely disappear, and the result suggests that acetonitrile ultimately turns into an amorphous state accompanying the decreases of transmittance light. The high pressure behaviors of polar molecular acetonitrile will provide important information for the study of lattice dynamics of molecular crystals.

Raman Scattering of Internal Dynamics in Spinel Zn2TiO4 Nanostructures

We present here the results of the Raman study of lattice dynamics and local compositional fluctuations in cubic spinel Zn2TiO4 nanostructures. The observed Raman modes of the spinel structure are identified and attributed to local vibrational modes. Additionally, the analysis of the nonpolar E2(H) (∼437 cm−1, 54.2 meV) and A 1g (∼716 cm−1, 88.7 meV) modes are made and contributed to lattice deformation associated with the distinct coordination preferences of Zn and Ti.

High-pressure lattice dynamical study of bulk and nanocrystalline In2O3

The effect of pressure on the vibrational properties of bulk and nanocrystalline powders of cubic bixbyite-type In2O3 has been investigated at room temperature by means of Raman spectroscopy up to 31.6 and 30 GPa, respectively. We have been able to follow the pressure dependence of up to sixteen and seven Raman modes in bulk and nanocrystalline cubic In2O3, respectively. The experimental frequencies and pressure coefficients of the Raman-active modes of bulk cubic In2O3 at ambient pressure are in good agreement with those predicted by our theoretical ab initio calculations. Furthermore, a comparison of our experimental data with our calculations for the Raman modes in rhombohedral corundum and orthorhombic Rh2O3-II structures and with already reported Raman modes of rhombohedral corundum-type In2O3 at room pressure indicate that Raman scattering measurements provide no experimental evidence of the cubic to rhombohedral or cubic to orthorhombic phase transitions either in bulk material or in nanocrystals up to 30 GPa.

Study of lattice dynamics of silicon

Lattice dynamics of Si has been investigated by using a Urey-Bradley Valence Force Field (UVFF) model which is a phenomenological model. In this model following interactions are taken into account: (i) the central force due to bond-stretching (ii) the angular force due to bond bending (iii) central force between non-bonded atoms (iv) the force due to interaction of one internal co-ordinate to adjacent internal coordinate. Calculated results of phonon dispersion curves, Debye Characteristic temperature, microscopic elastic constants and Bulk modulus of Si are compared with experimental results giving fairly good agreement. DOI: http://dx.doi.org/10.3126/bibechana.v9i0.7145BIBECHANA 9 (2013) 13-17

Nuclear inelastic scattering studies of lattice dynamics in magnetite with a first- and second-order Verwey transition

Nuclear inelastic-scattering studies were performed to infer temperature evolution of iron atom dynamics in magnetite samples exhibiting Verwey transition of first- and second-order (type-I and type-II materials). The possible difference in this evolution could rationalize the distinct properties of these classes of materials observed in heat capacity and diffuse scattering below the Verwey transition temperature ${T}_{V}$ and could explain the change in transition order triggered by a minute (below 0.3$%$) altering of the iron sublattice. Although we have found the apparent stiffening of the phonon iron spectrum in the low-temperature phase, at the same time, we have shown that these spectra are rather similar for type-I and type-II materials, rendering the lattice vibration-based explanation of the distinct behavior of heat capacities very improbable. The calculation of phonon spectra, aimed at tracing the origin of various features in the phonon density of states (DOS), has shown that the local Coulomb interaction $U$ may have a large effect on phonon DOS. However, the change in the $U$ parameter cannot explain the difference in heat-capacity results for both classes of materials. Thus, an additional factor that differentiates these materials and possibly is responsible for the discontinuous character of the Verwey transition in stoichiometric magnetite still must be found.

Lattice Dynamics of β-V2O5: Raman Spectroscopic Insight into the Atomistic Structure of a High-Pressure Vanadium Pentoxide Polymorph

We report here the Raman spectrum and lattice dynamics study of a well-crystallized β-V(2)O(5) material prepared via a high-temperature/high-pressure (HT/HP) route, using α-V(2)O(5) as the precursor. Periodic quantum-chemical density functional theory calculations show good agreement with the experimental results and allow one to assign the observed spectral features to specific vibrational modes in the β-V(2)O(5) polymorph. Key structure-spectrum relationships are extracted from comparative analysis of the vibrational states of the β-V(2)O(5) and α-V(2)O(5) structures, and spectral patterns specific to the basic units of the two V(2)O(5) phases are proposed for the first time. Such results open the way for the use of Raman spectroscopy for the structural characterization of vanadium oxide-based host lattices of interest in the field of lithium batteries and help us to greatly understand the atomistic mechanism involved in the α-to-β phase transition of vanadium pentoxide.

Prediction of structural, lattice dynamical, and mechanical properties of CaB2

The structural phase stability of CaB2 at ground state and high pressures was investigated using state-of-the-art ab initio calculations based on density functional theory. The calculations predicted that at equilibrium conditions CaB2 crystallizes in an orthorhombic structure (α-phase; space group Cmmm) and at high pressure it transforms into hexagonal structure (β-phase; space group P6/mmm). From lattice dynamics simulation and studies on mechanical properties we have found that the predicted phases are dynamically as well as mechanically stable. The character of chemical bonding in CaB2 is discussed on the basis of electronic structures, charge density, charge transfer, and bond overlap population analyses. The band structures and density of states reveal that both α- and β-CaB2 polymorphs have metallic behaviour.

Phonon behavior of CaSnO3 perovskite under pressure

Raman scattering and x-ray diffraction studies of CaSnO(3) perovskite were performed under high-pressure conditions. This high-pressure study was motivated by a recent theoretical study predicting a phase transition in CaSnO(3) from GdFeO(3)-type perovskite to CaIrO(3)-type structure occurred at 12 GPa. Despite no obvious structure change up to a pressure of 26 GPa based on the x-ray diffraction data, high pressure Raman measurements revealed that some Raman modes disappeared upon compression; either merging into neighboring bands or vanishing. The signals for these Raman peaks were recovered during decompression. The measured pressure derivative of Raman shift (∂ν∕∂P) of CaSnO(3) ranged from ~1.29 to ~4.35, up to 20 GPa. Due to the lack of lattice dynamic study for CaSnO(3) perovskite, the mode symmetry for CaSnO(3) was tentatively assigned based on the empirical relation among Ca-bearing perovskites. The pressure derivative of the Raman shifts was found to be related to their mode vibrations: modes related to Ca and O shifts had a strong pressure dependence compared with those associated with oxygen octahedral rotation.

Lattice dynamics of Sb2Te3at high pressures

We report an experimental and theoretical lattice dynamics study of antimony telluride (Sb${}_{2}$Te${}_{3}$) up to 26 GPa together with a theoretical study of its structural stability under pressure. Raman-active modes of the low-pressure rhombohedral (R-3m) phase were observed up to 7.7 GPa. Changes of the frequencies and linewidths were observed around 3.5 GPa where an electronic topological transition was previously found. Raman-mode changes evidence phase transitions at 7.7, 14.5, and 25 GPa. The frequencies and pressure coefficients of the new phases above 7.7 and 14.5 GPa agree with those calculated for the monoclinic C2/m and C2/c structures recently observed at high pressures in Bi${}_{2}$Te${}_{3}$ and also for the C2/m phase in the case of Bi${}_{2}$Se${}_{3}$ and Sb${}_{2}$Te${}_{3}$. Above 25 GPa no Raman-active modes are observed in Sb${}_{2}$Te${}_{3}$, similarly to the case of Bi${}_{2}$Te${}_{3}$ and Bi${}_{2}$Se${}_{3}$. Therefore, it is possible that the structure of Sb${}_{2}$Te${}_{3}$ above 25 GPa is the same disordered bcc phase already found in Bi${}_{2}$Te${}_{3}$ by x-ray diffraction studies. Upon pressure release, Sb${}_{2}$Te${}_{3}$ reverts back to the original rhombohedral phase after considerable hysteresis. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the different phases are reported and discussed.

Ab initio study of lattice dynamics and thermal equation of state of Ni

Lattice dynamics and thermal equation of state of fcc nickel have been studied in the framework of density functional perturbation theory. The influence of the GGA+ U on the structure is considered. The calculated phonon dispersion curve accords excellently with the experimental data. Within the quasi-harmonic approximation, the thermal equation of state, thermal expansion coefficient, thermal pressure, bulk moduli and Debye temperature are well reproduced. The thermal properties confirm the available experimental data and are extended to a wider pressure and temperature range.

High-pressure vibrational and optical study of Bi2Te3

We report an experimental and theoretical lattice dynamics study of bismuth telluride (Bi2Te 3 )u p to 23 GPa together with an experimental and theoretical study of the optical absorption and reflection up to 10 GPa. The indirect bandgap of the low-pressure rhombohedral (R-3m) phase (α-Bi2Te 3) was observed to decrease with pressure at a rate of − 6m eV/GPa. In regard to lattice dynamics, Raman-active modes of α-Bi2Te 3 were observed up to 7.4 GPa. The pressure dependence of their frequency and width provides evidence of the presence of an electronic-topological transition around 4.0 GPa. Above 7.4 GPa a phase transition is detected to the C2/m structure. On further increasing pressure two additional phase transitions, attributed to the C2/c and disordered bcc (Im-3m) phases, have been observed near 15.5 and 21.6 GPa in good agreement with the structures recently observed by means of x-ray diffraction at high pressures in Bi2Te 3. After release of pressure the sample reverts back to the original rhombohedral phase after considerable hysteresis. Raman- and IR-mode symmetries, frequencies, and pressure coefficients in the different phases are reported and discussed.

A Comparative Study of Lattice Dynamics of Three- and Two-Dimensional MoS2

This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and optimized structure parameters is performed using different methods. It is found that the van der Waals attraction between layers of three-dimensional (3D) layered MoS2 is weak but is essential to hold the layers together with the equilibrium interlayer spacing. Cohesive energy, phonon dispersion curves, and corresponding density of states and related properties, such as Born-effective charges, dielectric constants, Raman and infrared active modes are calculated for 3D layered as well as 2D single layer MoS2 using their optimized structures. These calculated values are compared with the experimental data to reveal interesting dimensionality effects. The absence of a weak interlayer interaction in 2D single layer MoS2 results in the softening of some of Raman active modes.