Density of Phonon States in Cubic Ice Ic

2021 ◽  
Author(s):  
Leonardo del Rosso ◽  
Milva Celli ◽  
Daniele Colognesi ◽  
Svemir Rudić ◽  
Niall J. English ◽  
...  
Keyword(s):  
Density Of Phonon States

Density of phonon states in nanostructured copper

JETP Letters ◽  
2010 ◽  
Vol 92 (4) ◽  
pp. 238-243 ◽  
Author(s):  
R. M. Mazitov ◽  
V. A. Semenov ◽  
Yu. A. Lebedev ◽  
R. R. Mulyukov ◽  
G. I. Raab ◽  
...  
Keyword(s):  
Density Of Phonon States ◽  
Nanostructured Copper

scholarly journals Phonon Density of States and Debye Temperatures of BCC Transition Metals

1985 ◽  
Vol 40 (8) ◽  
pp. 834-842
Author(s):  
A. R. Jani
Keyword(s):  
Transition Metals ◽  
Phonon Frequency ◽  
Theoretical Data ◽  
Phonon Density ◽  
Frequency Spectra ◽  
Fine Mesh ◽  
Debye Temperatures ◽  
Density Of Phonon States ◽  
Theoretical Results ◽  
Better Than

A screened shell phenomenological model is applied to determine the density of phonon states and Debye temperatures of six bcc transition metals. The theoretical results are discussed in the light of existing experimental and other theoretical data. It has been found that the results obtained in the present study are better than those reported previously on the basis of phenomenological models. Moreover, it should be emphasized that in the present work a fine mesh of 64 000 evenly spaced vector has been employed to generate the phonon frequency spectra.

THE VIBRATIONAL DYNAMICS OF THE ORDERED METALLIC Pd/Cu(100) SURFACE ALLOYS

2012 ◽  
Vol 19 (01) ◽  
pp. 1250007
Author(s):  
R. CHADLI ◽  
A. KHATER ◽  
R. TIGRINE
Keyword(s):  
Local Density ◽  
Matching Theory ◽  
Metallic Surface ◽  
Surface Boundary ◽  
Surface Alloys ◽  
Vibrational Dynamics ◽  
Boundary Force ◽  
Catalyzed Reactions ◽  
Pure Cu ◽  
Density Of Phonon States

The vibrational properties of the three ordered metallic surface alloys, Cu(100) -c(2 × 2)- Pd , Cu(100)-(2 × 1)-Pd , and Cu(100)-(2 × 2)-Pd , are presented. The phonon dispersions of vibrational modes as well as the local density of phonon states (LDOS) are calculated using matching theory associated with Green's function formalism. The calculated results are discussed and interpreted. In particular, the transfer of charge between the Pd and Cu atoms in the surface alloys modifies the surface boundary force constants, with resultant remarkable differences for the vibrational LDOS on the Pd and Cu atomic sites at the Pd/Cu(100) surface, compared to the LDOS at the pure Cu(100) surface. This may favor new Pd -catalyzed reactions at such surface alloys systems.

scholarly journals Density of Phonon States in Cubic Ice Ic

2021 ◽  
Author(s):  
Leonardo del Rosso ◽  
Milva Celli ◽  
Daniele Colognesi ◽  
Svemir Rudic ◽  
Niall J. English ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Computational Methods ◽  
Simulation Tool ◽  
Polycrystalline Ice ◽  
Dynamical Properties ◽  
Density Of Phonon States

The measurement of the H-projected density of phonon states (H-DOPS) of polycrystalline ice Ic has been performed with an unprecedented accuracy, and in a sample having an almost perfect crystallographic purity, as it was obtained from the transformation of ice XVII. Results are compared with new accurate measurements of H-DOPS in ice Ih, and with centroid molecular-dynamics (MD) computations. The differences between the experimental H-DOPS in these two forms of ice are subtle, but quantitatively measurable. In addition, they are reproduced semi-quantitatively by computational methods, demonstrating the effectiveness of this innovative simulation tool for reproducing the dynamical properties of the ice structures.

SURFACE PHONONS IN THE ORDERED c(2 × 2) PHASE OF Pd ON Au(100)

2013 ◽  
Vol 20 (02) ◽  
pp. 1350019 ◽  
Author(s):  
R. CHADLI ◽  
A. KHATER ◽  
R. TIGRINE
Keyword(s):  
Local Density ◽  
Structural Characteristics ◽  
Harmonic Approximation ◽  
Surface Alloy ◽  
Matching Theory ◽  
Metallic Surface ◽  
Vibrational Properties ◽  
High Symmetry ◽  
Surface Modes ◽  
Density Of Phonon States

The vibrational properties of the Au(100)-c(2 × 2)-Pd ordered phase, which is a stable system in the temperature range of 500 K to 600 K, are presented. This surface alloy is formed by depositing Pd atoms onto the Au(100) surface, and annealing at higher temperatures. The equilibrium structural characteristics, phonon dispersions as well as the local density of phonon states are calculated using the matching theory associated with Green's function formalism evaluated in the harmonic approximation. New surface modes have been found on the ordered metallic surface alloy along the three directions of high symmetry [Formula: see text], [Formula: see text], and [Formula: see text], in comparison with the clean surface Au(100) . Three of them are observed above the bulk bands spectrum.

Dielectric Loss of Adsorbed Polar Molecules

1973 ◽  
Vol 51 (24) ◽  
pp. 4038-4047 ◽  
Author(s):  
T. McMullen
Keyword(s):  
Exact Solution ◽  
Dielectric Loss ◽  
Oscillator Model ◽  
Dielectric Susceptibility ◽  
Lattice Vibrations ◽  
Linear Coupling ◽  
Classical Oscillator ◽  
Ionic Solids ◽  
Density Of Phonon States ◽  
Diagrammatic Perturbation Theory

A theory of the dielectric susceptibility of polar gases adsorbed on ionic solids is presented. The rotational oscillator model of an adsorbed polar molecule is used, and dielectric loss is assumed to occur by phonon emission and absorption. For linear coupling of the rotational oscillator to the lattice vibrations, an exact solution is found using diagrammatic perturbation theory at finite temperature. In this model, appreciable loss is only found if the density of phonon states near the classical oscillator frequency is reasonably large, and it is suggested that this is to be expected in situations where the rotational oscillator model is valid. The method can be extended to more complex adsorbate–lattice interactions.

scholarly journals Lattice dynamics in Bi2Te3and Sb2Te3: Te and Sb density of phonon states

2012 ◽  
Vol 86 (22) ◽  
Author(s):  
D. Bessas ◽  
I. Sergueev ◽  
H.-C. Wille ◽  
J. Perßon ◽  
D. Ebling ◽  
...  
Keyword(s):  
Lattice Dynamics ◽  
Density Of Phonon States
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