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Original scientific paper

High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach

Igor Lukačević   ORCID icon orcid.org/0000-0002-7277-5089 ; Department of Physics, Josip Juraj Strossmayer University of Osijek, Trg Lj. Gaja 6, HR-31000 Osijek, Croatia
Davor Kirin ; Ruđer Bošković Institute, Bijenička c. 54, P. O. Box 180, HR-10001 Zagreb, Croatia

Fulltext: english, pdf (247 KB) pages 15-19 downloads: 1.047* cite
APA 6th Edition
Lukačević, I. & Kirin, D. (2010). High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach. Croatica Chemica Acta, 83 (1), 15-19. Retrieved from https://hrcak.srce.hr/52149
MLA 8th Edition
Lukačević, Igor and Davor Kirin. "High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach." Croatica Chemica Acta, vol. 83, no. 1, 2010, pp. 15-19. https://hrcak.srce.hr/52149. Accessed 12 Apr. 2021.
Chicago 17th Edition
Lukačević, Igor and Davor Kirin. "High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach." Croatica Chemica Acta 83, no. 1 (2010): 15-19. https://hrcak.srce.hr/52149
Harvard
Lukačević, I., and Kirin, D. (2010). 'High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach', Croatica Chemica Acta, 83(1), pp. 15-19. Available at: https://hrcak.srce.hr/52149 (Accessed 12 April 2021)
Vancouver
Lukačević I, Kirin D. High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach. Croatica Chemica Acta [Internet]. 2010 [cited 2021 April 12];83(1):15-19. Available from: https://hrcak.srce.hr/52149
IEEE
I. Lukačević and D. Kirin, "High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach", Croatica Chemica Acta, vol.83, no. 1, pp. 15-19, 2010. [Online]. Available: https://hrcak.srce.hr/52149. [Accessed: 12 April 2021]

Abstracts

An investigation of the stability of the metallic rocksalt structure with respect to the high pressure Cmcm structure for II-VI semiconductor CdTe was performed. The lattice dynamics calculations, based on density functional perturbation theory (DFPT), reveal that the rocksalt structure is unstable with respect to transversal acoustic mode at the Brillouin zone boundary. The phase transition is of the second order (zero volume change), associated with cell doubling in the high pressure Cmcm phase with frozen in deformation. The present calculations give the transition pressure more accurately than classical common tangent method. Since the volume change at the transition is very small or zero, the transition was estimated from the pressure at which the frequency of zone boundary transversal acoustic mode goes to zero. The observed pressure of the phase transition in structural measurements, reproduced more accurately than in previous experiments, differs from calculated transition pressure by about 15 %.

Keywords
lattice dynamics; DFT; metals; phase transitions

Hrčak ID: 52149

URI
https://hrcak.srce.hr/52149

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