Crystal dynamics of zinc chalcogenides I: an application to ZnSCrystal dynamics of zinc chalcogenides I: an application to ZnS

Objective & Hypothesis:A van der Waals three body force rigid shell model (VTRSM) developed earlier for NaCl and CsCl structure was expanded by us for zinc blende structure (ZBS).

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Key Findings & Data:This model includes the effect of three body interactions and van der Waals interactions in the rigid shell model where short-range interactions were considered up to the second neighbor.

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Conclusion & Impact:Our results are in good agreement with the measured data wherever available.

🔬Design:Modeling & Simulation

📍Scope:Comprehensive Sample

⚙️Variables:Phonons · van der Waals interactions · Debye temperature

Abstract

A van der Waals three body force rigid shell model (VTRSM) developed earlier for NaCl and CsCl structure was expanded by us for zinc blende structure (ZBS). This model includes the effect of three body interactions and van der Waals interactions in the rigid shell model where short-range interactions were considered up to the second neighbor. Our model thus developed was applied to study the phonon dispersion curves, Debye temperature variation, two phonon Raman/IR spectra, and anharmonic elastic properties of ZnS. Our results are in good agreement with the measured data wherever available.

Özet

A van der Waals three body force rigid shell model (VTRSM) developed earlier for NaCl and CsCl structure was expanded by us for zinc blende structure (ZBS). This model includes the effect of three body interactions and van der Waals interactions in the rigid shell model where short-range interactions were considered up to the second neighbor. Our model thus developed was applied to study the phonon dispersion curves, Debye temperature variation, two phonon Raman/IR spectra, and anharmonic elastic properties of ZnS. Our results are in good agreement with the measured data wherever available.

Keywords

Phonons van der Waals interactions Debye temperature combined density of states curve Raman spectra zinc sulfide phonon dispersion curves lattice dynamics

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Cite This Article

DUBEY, J. P., TIWARI, R. K., UPADHYAYA, K. S., PANDEY, P. K. (2015). Crystal dynamics of zinc chalcogenides I: an application to ZnSCrystal dynamics of zinc chalcogenides I: an application to ZnS. Turkish Journal of Physics, Cilt: 39 - Sayı: 3, 242–253. https://ajindex.com/articles/723967

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References (1)

Third order elastic constants (TOEC), pressure derivatives of second order elastic constants (SOEC), and values of Cauchy’s discrepancy 4. Debye temperature variation From Figure 3, our study shows better agreement with the measured data of Martin [3] and Clusius and Harteck [4] and the theoretical results reported by Vagelatos et al. [1] using VSM. To conclude, we can say that our model gives a better interpretation of the Debye temperature variation for ZnS.