Phonon Anomalies in Zirconium Nitride (ZrN)

2014 ◽  
Vol 1047 ◽  
pp. 5-10
Author(s):  
Poonam Mishra ◽  
Mahendra Aynyas ◽  
Sankar P. Sanyal
Keyword(s):  
Charge Transfer ◽  
Dispersion Curve ◽  
Input Data ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve ◽  
Zirconium Nitride ◽  
High Symmetry ◽  
Phonon Density ◽  
Density Of State ◽  
Electron Shells

The phonon dispersion curve is determined by model (BSM) for the crystals transition metal mono-nitride, Zirconium Nitride ZrN and compared with the experimental phonons, which forms perhaps the best test for this purpose. The eight numbers of parameters of the model are determined by using the some set of input data. The results and degrees of agreement obtained in each case show clearly the superiority of the “charge-transfer mechanism” for representing the deformations of electron shells used in the BSM. The phonon dispersion curve and phonon density of state ZrN have been measured in high-symmetry directions Δ, Σ and Λ by breathing shell model (BSM). Anomalies in the dispersion of the acoustic branches and optical branches have been detected which are well described by experimental results.

The Rayleigh phonon dispersion curve on Cu(100) in the direction

1986 ◽  
Vol 57 (6) ◽  
pp. 445-447 ◽  
Author(s):  
M. Wuttig ◽  
R. Franchy ◽  
H. Ibach
Keyword(s):  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve

Semi-phenomenological fits to the phonon dispersion curve in liquid He II

1974 ◽  
Vol 49 (2) ◽  
pp. 149-150 ◽  
Author(s):  
F. Iachello ◽  
M. Rasetti ◽  
A. Molinari
Keyword(s):  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve

The Rayleigh phonon dispersion curve on Ni(100) in the (〈100〉) direction

1984 ◽  
Vol 138 (1) ◽  
pp. L123-L128 ◽  
Author(s):  
M. Rocca ◽  
S. Lehwald ◽  
H. Ibach ◽  
T.S. Rahman
Keyword(s):  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve

Semi-phenomenological fits to the phonon dispersion curve in liquid He II

1973 ◽  
Vol 46 (2) ◽  
pp. 155-156 ◽  
Author(s):  
F. Iachello ◽  
M. Rasetti ◽  
M. Rasetti
Keyword(s):  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve

Computational investigations of MnNiCuSb alloy for structural, elasto-mechanical and vibrational properties

2019 ◽  
Vol 33 (23) ◽  
pp. 1950276
Author(s):  
Abu Bakar ◽  
Maaz Afzal ◽  
Muzaffar Bashir ◽  
A. Afaq ◽  
Aneeza Iftikhar ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dispersion Curve ◽  
Density Functional ◽  
Phonon Dispersion ◽  
Phonon Dispersion Curve ◽  
Vibrational Properties ◽  
Type I ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Anisotropic Factor

The MnNiCuSb Quaternary Heusler Alloy (QHA) in Y-type I stable structure (cubic) is studied for structural, elastic, mechanical and vibrational properties by using Density Functional Theory (DFT). Three independent elastic constants [Formula: see text], [Formula: see text] and [Formula: see text] for this cubic system are computed with Generalized Gradient Approximation (GGA) functional. The mechanical parameters like Young’s modulus, Shear and Bulk modulus, Pugh’s ratio, Poisson’s ratio, anisotropic factor, Cauchy pressure are then calculated by using these cubic elastic parameters. In addition, phonon dispersion curve and phonon density of states (PDOS) are computed with norm-conserving Martins–Troullier pseudo-potential in Perturbed Density Functional Theory. The phonon dispersion curve provides reststrahlen band 0.727 THz [Formula: see text] for which material behaves as 100%. This value corresponds to Far Infra-Red (FIR) spectral region so this alloy can be used for manufacturing FIR-devices.

Structural, elastic, electronic and thermodynamic properties of ZrB2 under high-pressure: First-principle study

2018 ◽  
Vol 32 (16) ◽  
pp. 1850200
Author(s):  
Guo Zhang ◽  
Yu-Xin Zhao ◽  
Jun Zhu ◽  
Yan-Jun Hao ◽  
Lin Zhang
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Thermodynamic Properties ◽  
Dispersion Curve ◽  
Phonon Dispersion ◽  
Harmonic Approximation ◽  
Optimization Method ◽  
Hexagonal Structure ◽  
Phonon Dispersion Curve ◽  
Structure Stability

The structure of ZrB2 under high-pressure was predicted by Particle Swarm Optimization method (CALYPSO). We investigated the structure stability, phonon dispersion curve, elasticity, electronic structure and thermodynamic properties of ZrB2 under high-pressure and high-temperature via first-principles calculations. It maintained the hexagonal structure when the pressure lowers below 600 GPa at 0 K, which is confirmed by the calculated phonon dispersion curve. Studies indicate that the elastic modulus and Poisson’s ratio increase monotonically with pressure, as supported by some theoretical and experimental evidences. Calculated anisotropic factors demonstrate that compression and shear isotropy of ZrB2 weakens as the pressure increases. Using the quasi-harmonic approximation Debye model, the Debye temperature, sound velocity, expansion coefficient, thermal capacity under the high-temperature and pressure were also predicted.

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