High-pressure structural study of yttrium monochalcogenides from experiment and theory

Vaitheeswaran, G and V, Kanchana and Svane, A and Christensen, N E and Olsen, J S and Jorgensen, J E (2011) High-pressure structural study of yttrium monochalcogenides from experiment and theory. Physical Review B, 83 (18). pp. 1-8. ISSN 1098-0121

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High-pressure powder x-ray diffraction experiments using synchrotron radiation are performed on the yttrium monochalcogenides YS, YSe, and YTe up to a maximum pressure of 23 GPa. The ambient NaCl structure is stable throughout the pressure range covered. The bulk moduli are determined to be 93, 82, and 67 GPa for YS, YSe, and YTe, respectively. First-principles total energy calculations are carried out using the full-potential linear muffin-tin orbital method. The calculated and measured lattice constants and bulk moduli are in good agrement. Under applied pressure, the yttrium monochalcogenides are predicted to undergo a structural transition. Assuming that the high-pressure phase corresponds to the CsCl crystal structure, transition pressures of 53, 36, and 14 GPa are found for YS, YSe, and YTe, respectively.

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IITH Creators:
IITH CreatorsORCiD
Item Type: Article
Subjects: Physics
Divisions: Department of Physics
Depositing User: Team Library
Date Deposited: 03 Nov 2014 07:02
Last Modified: 14 Aug 2017 07:06
URI: http://raiith.iith.ac.in/id/eprint/609
Publisher URL: https://doi.org/10.1103/PhysRevB.83.184108
OA policy: http://www.sherpa.ac.uk/romeo/issn/1098-0121/
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