Effect of anharmonicity on the phonon density of states and specific heat of a monoatomic, one-dimensional crystal lattice

2008 ◽  
Vol 78 (22) ◽  
Author(s):  
Krishnendu Mukherjee ◽  
S. Minhaz Hossain
Keyword(s):  
Specific Heat ◽  
Crystal Lattice ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
One Dimensional ◽  
Dimensional Crystal

Excess Low Temperature Specific Heat and Related Phonon Density of States in a Modulated Incommensurate Dielectric

1996 ◽  
Vol 76 (13) ◽  
pp. 2334-2337 ◽  
Author(s):  
J. Etrillard ◽  
J. C. Lasjaunias ◽  
K. Biljakovic ◽  
B. Toudic ◽  
G. Coddens
Keyword(s):  
Low Temperature ◽  
Specific Heat ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Low Temperature Specific Heat

scholarly journals Application of Nuclear Inelastic Scattering Spectroscopy to the Frequency Scale Calibration of Ab Initio Calculated Phonon Density of States of Quasi-One-Dimensional Ternary Iron Chalcogenide RbFeSe2

2020 ◽  
Vol 10 (20) ◽  
pp. 7212
Author(s):  
Airat Kiiamov ◽  
Vladimir Tsurkan ◽  
Dorina Croitori ◽  
Hans-Albrecht Krug von Nidda ◽  
Zakir Seidov ◽  
...  
Keyword(s):  
Inelastic Scattering ◽  
Ab Initio ◽  
Temperature Dependence ◽  
Density Of States ◽  
Nuclear Inelastic Scattering ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
One Dimensional ◽  
Frequency Scale ◽  
Frequency Correction

This study aims to examine the applicability of nuclear inelastic scattering (NIS) and conventional Mössbauer spectroscopy for calibration of the frequency scale of ab initio calculated phonon density of states (PDOS) of iron ternary chalcogenides. NIS measurements are carried out on the quasi-one-dimensional ternary chalcogenide RbFeSe2 to obtain the partial PDOS of the iron atoms in the compound. We compare the experimental PDOS with our previous results on vibrational properties of RbFeSe2 obtained with density functional theory (DFT) ab initio calculations, conventional Mössbauer, and infra-red spectroscopies. The experimental PDOS measured by NIS is collated with the ab initio calculated one. The frequency correction factor for the ab initio results is determined as 1.077, in good agreement with value of 1.08 obtained previously from the temperature dependence of the Lamb–Mössbauer factor of the iron atoms in RbFeSe2. We conclude that nuclear inelastic scattering and temperature dependence of the Lamb–Mössbauer factor in conventional Mössbauer spectroscopy can be equally applied for evaluation of the frequency correction factor for ab initio calculated phonon density of iron of ternary chalcogenides.

Phonon Density of States of the Quasi-One-Dimensional Superconductor Tl 2 Mo 6 Se 6

1989 ◽  
Vol 10 (6) ◽  
pp. 563-568 ◽  
Author(s):  
R Brusetti ◽  
A. J Dianoux ◽  
P Gougeon ◽  
M Potel ◽  
E Bonjour ◽  
...  
Keyword(s):  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
One Dimensional

scholarly journals Phonon density of states for α-plutonium from density-functional theory

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Per Söderlind ◽  
Lin H. Yang
Keyword(s):  
Density Functional Theory ◽  
Specific Heat ◽  
Density Of States ◽  
Density Functional ◽  
Phonon Density ◽  
Phonon Density Of States ◽  
Monoclinic Crystal ◽  
Functional Theory ◽  
Phonon Spectra ◽  
Good Agreement

AbstractThe ground-state α phase of plutonium has an extraordinary 16-atom per cell, monoclinic crystal structure defined by 20 parameters, including the cell dimensions, not dictated by the symmetry. The electronic, magnetic, and elastic properties of this complicated material have been predicted in the past but here we compute its phonon spectra. Employing a density-functional-theory (DFT) model, that is fully relativistic and accounts for orbital–orbital coupling (orbital polarization, OP), we determine the phonon density of states of α-plutonium and find good agreement with inelastic x-ray scattering. The calculated specific heat also compares very favorably with experiment. An analysis of the partial atom-projected phonon spectra suggests that atom type 8, that is located in a more open space of the structure, dominates the intensity at very high phonon frequencies. This feature of the model is essential for a good agreement with the experimental spectra. The satisfactory comparison between theory and experiment for the phonons and specific heat suggests that the DFT (+OP) approach is appropriate and accurate for α-plutonium.

Phonon Density of States and Specific Heat of Forsterite, Mg2SiO4

Science ◽  
1987 ◽  
Vol 236 (4797) ◽  
pp. 64-65 ◽  
Author(s):  
K. R. RAO ◽  
S. L. CHAPLOT ◽  
N. CHOUDHURY ◽  
S. GHOSE ◽  
D. L. PRICE
Keyword(s):  
Specific Heat ◽  
Density Of States ◽  
Phonon Density ◽  
Phonon Density Of States
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