Thermodynamics of lattice vibrations in non-cubic crystals: the zinc lattice revisited

2021 ◽  
Vol 77 (5) ◽  
Author(s):  
Roman Tomaschitz
Keyword(s):  
Temperature Dependence ◽  
Normal Modes ◽  
Zero Point ◽  
Lattice Energy ◽  
Lattice Vibrations ◽  
Least Squares Regression ◽  
Temperature Dependent ◽  
Linear Dispersion ◽  
Debye Temperatures ◽  
Non Gaussian

A phenomenological model of anisotropic lattice vibrations is proposed, using a temperature-dependent spectral cutoff and varying Debye temperatures for the vibrational normal components. The internal lattice energy, entropy and Debye–Waller B factors of non-cubic elemental crystals are derived. The formalism developed is non-perturbative, based on temperature-dependent linear dispersion relations for the normal modes. The Debye temperatures of the vibrational normal components differ in anisotropic crystals; their temperature dependence and the varying spectral cutoff can be inferred from the experimental lattice heat capacity and B factors by least-squares regression. The zero-point internal energy of the phonons is related to the low-temperature limits of the mean-squared vibrational amplitudes of the lattice measured by X-ray and γ-ray diffraction. A specific example is discussed, the thermodynamic variables of the hexagonal zinc lattice, including the temperature evolution of the B factors of zinc. In this case, the lattice vibrations are partitioned into axial and basal normal components, which admit largely differing B factors and Debye temperatures. The second-order B factors defining the non-Gaussian contribution to the Debye–Waller damping factors of zinc are obtained as well. Anharmonicity of the oscillator potential and deviations from the uniform phonon frequency distribution of the Debye theory are modeled effectively by the temperature dependence of the spectral cutoff and Debye temperatures.

19F Nuclear Quadrupole Coupling in some Halomethanes

1986 ◽  
Vol 41 (1-2) ◽  
pp. 171-174 ◽  
Author(s):  
M. Frank ◽  
F. Gubitz ◽  
W. Ittner ◽  
W. Kreische ◽  
A. Labahn ◽  
...  
Keyword(s):  
Angular Distribution ◽  
Simple Model ◽  
Temperature Dependence ◽  
Coupling Constants ◽  
Temperature Dependent ◽  
Distribution Method ◽  
Quadrupole Coupling ◽  
Time Differential ◽  
Nuclear Quadrupole

The 19F quadrupole coupling constants in CF4, CHF3, CClF3 and CHClF2 are reported. The measurements were carried out temperature dependent using the time differential perturbed angular distribution method (TDPAD). The temperature dependence can be satisfactorily described in the framework of the Bayer-Kushida theory. A simple model is used to explain the appearance of H-F and Cl-F coupling constants in CHF3/CHClF2 and CClF3, respectively.

scholarly journals Thermodynamics and Intermolecular Interactions of Nicotinamide in Neat and Binary Solutions: Experimental Measurements and COSMO-RS Concentration Dependent Reactions Investigations

2021 ◽  
Vol 22 (14) ◽  
pp. 7365
Author(s):  
Piotr Cysewski ◽  
Maciej Przybyłek ◽  
Anna Kowalska ◽  
Natalia Tymorek
Keyword(s):  
Intermolecular Interactions ◽  
Vibrational Energy ◽  
Perfect Match ◽  
Zero Point ◽  
Heat Capacity Change ◽  
Free Energies ◽  
Temperature Dependent ◽  
Scanning Calorimetry ◽  
Capacity Change ◽  
Self Association

In this study, the temperature-dependent solubility of nicotinamide (niacin) was measured in six neat solvents and five aqueous-organic binary mixtures (methanol, 1,4-dioxane, acetonitrile, DMSO and DMF). It was discovered that the selected set of organic solvents offer all sorts of solvent effects, including co-solvent, synergistic, and anti-solvent features, enabling flexible tuning of niacin solubility. In addition, differential scanning calorimetry was used to characterize the fusion thermodynamics of nicotinamide. In particular, the heat capacity change upon melting was measured. The experimental data were interpreted by means of COSMO-RS-DARE (conductor-like screening model for realistic solvation–dimerization, aggregation, and reaction extension) for concentration dependent reactions. The solute–solute and solute–solvent intermolecular interactions were found to be significant in all of the studied systems, which was proven by the computed mutual affinity of the components at the saturated conditions. The values of the Gibbs free energies of pair formation were derived at an advanced level of theory (MP2), including corrections for electron correlation and zero point vibrational energy (ZPE). In all of the studied systems the self-association of nicotinamide was found to be a predominant intermolecular complex, irrespective of the temperature and composition of the binary system. The application of the COSMO-RS-DARE approach led to a perfect match between the computed and measured solubility data, by optimizing the parameter of intermolecular interactions.

Crystal structure and temperature-dependent properties of Na2H4Ga2GeO8 – a novel gallogermanate

2020 ◽  
Vol 75 (9-10) ◽  
pp. 805-813
Author(s):  
Irma Peschke ◽  
Lars Robben ◽  
Christof Köhler ◽  
Thomas Frauenheim ◽  
Josef-Christian Buhl ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Decomposition Temperature ◽  
Spectroscopic Techniques ◽  
Charge Balance ◽  
Temperature Dependent ◽  
Raman Spectroscopic ◽  
Debye Temperatures ◽  
Diffraction Lattice ◽  
Temperature Dependent Properties ◽  
Balance Structure

AbstractSynthesis, crystal structure and temperature-dependent behavior of Na2H4Ga2GeO8 are reported. This novel gallogermanate crystallizes in space group I41/acd with room-temperature powder diffraction lattice parameters of a = 1298.05(1) pm and c = 870.66(1) pm. The structure consists of MO4 (M = Ga, Ge) tetrahedra in four-ring chains, which are connected by two different (left- and right-handed) helical chains of NaO6 octahedra. Protons coordinating the oxygen atoms of the GaO4 tetrahedra not linked to germanium atoms ensure the charge balance. Structure solution and refinement are based on single crystal X-ray diffraction measurements. Proton positions are estimated using a combined approach of DFT calculations and NMR, FTIR and Raman spectroscopic techniques. The thermal expansion was examined in the range between T = 20(2) K and the compound’s decomposition temperature at 568(5) K, in which no phase transition could be observed, and Debye temperatures of 266(11) and 1566(65) K were determined for the volume expansion.

Electronic Properties of Bismuth Nanowires

2001 ◽  
Vol 679 ◽  
Author(s):  
Stephen B. Cronin ◽  
Yu-Ming Lin ◽  
Oded Rabin ◽  
Marcie R. Black ◽  
Gene Dresselhaus ◽  
...  
Keyword(s):  
Theoretical Model ◽  
Band Structure ◽  
Temperature Dependence ◽  
Focused Ion Beam ◽  
Ion Beam ◽  
Temperature Dependent ◽  
Si Substrates ◽  
Bismuth Nanowires ◽  
Bi Nanowire ◽  
Anodic Alumina Templates

ABSTRACTThe pressure filling of anodic alumina templates with molten bismuth has been used to synthesize single crystalline bismuth nanowires with diameters ranging from 7 to 200nm and lengths of 50μm. The nanowires are separated by dissolving the template, and electrodes are affixed to single Bi nanowires on Si substrates. A focused ion beam (FIB) technique is used first to sputter off the oxide from the nanowires with a Ga ion beam and then to deposit Pt without breaking vacuum. The resistivity of a 200nm diameter Bi nanowire is found to be only slightly greater than the bulk value, while preliminary measurements indicate that the resistivity of a 100nm diameter nanowire is significantly larger than bulk. The temperature dependence of the resistivity of a 100nm nanowire is modeled by considering the temperature dependent band parameters and the quantized band structure of the nanowires. This theoretical model is consistent with the experimental results.

Calculation of NQR v's and T1-1' s being proportional to T4 and T5 , respectively

1990 ◽  
Vol 45 (3-4) ◽  
pp. 536-540
Author(s):  
Mariusz Máckowiak ◽  
Costas Dimitropoulos
Keyword(s):  
Temperature Dependence ◽  
Relaxation Rate ◽  
Spin System ◽  
Low Frequency ◽  
Lattice Relaxation ◽  
Spin Lattice Relaxation ◽  
Lattice Vibrations ◽  
Spin Lattice ◽  
Simplifying Assumptions ◽  
The One

Abstract The second-order Raman phonon process for a multilevel spin system is shown to give a quadru-polar spin-lattice relaxation rate T1-1varying as T5 at very low temperatures. This relaxation rate for quadrupole spins is similar to the one discussed for a paramagnetic spin system having a multilevel ground state. The temperature dependence of T1 is discussed on the basis of some simplifying assumptions about the nature of the lattice vibrations in the Debye approximation. This type of relaxation process has been observed below 20 K in tetramethylammonium hydrogen bis-trichloroacetate for the 35Cl T1-1 . Below 20 K the NQR frequency in the same crystal reveals a T4 temperature dependence due to the induced modulations of the vibrational and librational coordinates by the low-frequency acoustic phonons.

THEORY OF THE INTERACTION BETWEEN THE LATTICE VIBRATIONS AND THE ROTATIONAL MOTION IN SOLID HYDROGEN

1966 ◽  
Vol 44 (2) ◽  
pp. 313-335 ◽  
Author(s):  
J. Van Kranendonk ◽  
V. F. Sears
Keyword(s):  
Rotational Motion ◽  
Zero Point ◽  
Solid Hydrogen ◽  
The Self ◽  
Intermolecular Potential ◽  
Lattice Vibrations ◽  
Energy Effect ◽  
Self Energy ◽  
Blowing Up ◽  
Point Lattice

The effects of the interaction between the rotational motion of the molecules in solid hydrogen and the lattice vibrations, resulting from the anisotropic van der Waals forces, have been investigated theoretically. For the radial part of the anisotropic intermolecular potential an exp–6 model has been adopted. First, the effect of the lattice vibrations, and of the anistropic blowing up of the crystal by the zero-point lattice vibrations, is discussed. The effective anisotropic interaction resulting from averaging the instantaneous interaction over the lattice vibrations is calculated by assuming a Gaussian distribution for the modulation of the relative intermolecular separations by the lattice vibrations. Secondly, the displacement of the rotational levels due to the self-energy of the molecules in the lattice is calculated both classically and quantum mechanically, and the resulting shifts in the frequencies of the rotational transitions in solid hydrogen are given. Finally, the splitting of the rotational levels due to the anisotropy of the self-energy effect is calculated. The theory is applied to the calculation of the asymmetry of the S0(0) triplet in the rotational Raman spectrum of solid parahydrogen, and of the specific heat anomaly in solid hydrogen at low ortho-concentrations.

On Free Vibrations at Temperature-Dependent Material Properties and Transient Temperature Fields

1972 ◽  
Vol 39 (3) ◽  
pp. 723-726 ◽  
Author(s):  
U. Olsson
Keyword(s):  
Temperature Dependence ◽  
Analytical Solutions ◽  
Material Properties ◽  
Free Vibrations ◽  
Temperature Fields ◽  
Transient Temperature ◽  
Material Damping ◽  
Temperature Dependent ◽  
Temperature Variations ◽  
Damping Parameter

The influence of the temperature-dependence of the material properties on the free vibrations of transiently heated structures is investigated. Analytical solutions are given for linear, exponential, and harmonic temperature variations when the material damping parameter, Poisson’s ratio, and Young’s modulus depend on the temperature.

Temperature dependent electronic band structure of wurtzite GaAs nanowires

Nanoscale ◽  
2018 ◽  
Vol 10 (3) ◽  
pp. 1481-1486 ◽  
Author(s):  
Neimantas Vainorius ◽  
Simon Kubitza ◽  
Sebastian Lehmann ◽  
Lars Samuelson ◽  
Kimberly A. Dick ◽  
...  
Keyword(s):  
Band Structure ◽  
Temperature Dependence ◽  
Electronic Band Structure ◽  
Temperature Dependent ◽  
Electronic Band ◽  
Gaas Nanowires

Temperature dependence of the indicated transitions in wurtzite GaAs.

On the time delay of the photoplastic effect

1986 ◽  
Vol 1 (1) ◽  
pp. 3-6 ◽  
Author(s):  
Joseph Pellegrino ◽  
J. M. Galligan
Keyword(s):  
Time Delay ◽  
Temperature Dependence ◽  
Cadmium Telluride ◽  
Deformation Temperature ◽  
Mercury Cadmium Telluride ◽  
Charge Carriers ◽  
Temperature Dependent ◽  
Simple Analysis ◽  
Photoplastic Effect

Photoplasticity in mercury cadmium telluride, Hg1-x Cdx Te with x = 0.3, has been studied as a function of light frequency and deformation temperature. We show that there is an easily measurable time delay accompanying irradiation of the crystal and the change in stress. This time delay is temperature dependent, suggesting a diffusion of charge carriers, introduced by the light, to the interior of the crystal. A simple analysis is given of the observed temperature dependence that is consistent with the experiments.

Temperature Dependence of Photoresponse in p-Type GaAs/AlGaAs Multiple Quantum Wells: Theory and Experiment

1999 ◽  
Vol 607 ◽  
Author(s):  
F. Szmulowicz ◽  
A. Shen ◽  
H. C. Liu ◽  
G. J. Brown ◽  
Z. R. Wasilewski ◽  
...  
Keyword(s):  
Quantum Wells ◽  
Temperature Dependence ◽  
Bound States ◽  
Light Hole ◽  
Multiple Quantum ◽  
Temperature Dependent ◽  
Long Wavelength ◽  
Hole Level ◽  
Polarization Characteristics ◽  
P Type

AbstractThis paper describes a study of the photoresponse of long-wavelength (LWIR) and mid-infrared (MWIR) p-type GaAs/AlGaAs quantum well infrared photodetectors (QWIPs) as a function of temperature and QWIP parameters. Using an 8x8 envelope-function model (EFA), we designed and calculated the optical absorption of several bound-to-continuum (BC) structures, with the optimum designs corresponding to the second light hole level (LH2) coincident with the top of the well. For the temperature-dependent study, one non-optimized LWIR and one optimized MWIR samples were grown by MBE and their photoresponse and absorption characteristics measured to test the theory. The theory shows that the placement of the LH2 resonance at the top of the well for the optimized sample and the presence of light-hole-like quasi-bound states within the heavy-hole continuum for the nonoptimized sample account for their markedly different thermal and polarization characteristics. In particular, the theory predicts that, for the LWIR sample, the LH-like quasi-bound states should lead to an increased Ppolarized photoresponse as a function of temperature. Our temperature dependent photoresponse measurements corroborate most of the theoretical findings with respect to the long-wavelength threshold, shape, and polarization and temperature dependence of the spectra.

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