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

Lukačević, Igor; Kirin, Davor (2010) High-pressure Phase Transition in CdTe by a Density Functional Lattice Dynamics Approach. Croatica Chemica Acta, 83 (1). pp. 15-19. ISSN 0011-1643

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Abstract

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%.

Item Type: Article
Uncontrolled Keywords: lattice dynamics; DFT; metals; phase transitions; Ii-Vi semiconductors; x-ray diffraction; electron-gas; group-iv; energy; gpa
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Materials Physics
Projects:
Project titleProject leaderProject codeProject type
Fizika i primjena nanostruktura i volumne tvari[135746] Mile Ivanda098-0982904-2898MZOS
Depositing User: Davor Kirin
Date Deposited: 17 Oct 2013 08:11
Last Modified: 10 Feb 2014 09:49
URI: http://fulir.irb.hr/id/eprint/803

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