A B INITIO CALCULATION OF THE KC1 PHONON FREQUENCIES
We have calculated the phonon frequencies of KC1 along symmetry directions using an approach which is a combination of the frozen phonon and force constants methods. We also calculated Griineisen parameters for all modes at X and L points in the Brillouin zone. Finally, the slope of acoustic dispers...
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| Format: | Article |
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| Language: | English |
| Published: |
University of Tehran
1997-06-01
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| Series: | Journal of Sciences, Islamic Republic of Iran |
| Online Access: | https://jsciences.ut.ac.ir/article_31427_427ecbe873932fa61c97e401ef18039c.pdf |
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| Summary: | We have calculated the phonon frequencies of KC1 along symmetry directions
using an approach which is a combination of the frozen phonon and force constants
methods. We also calculated Griineisen parameters for all modes at X and L points
in the Brillouin zone. Finally, the slope of acoustic dispersion curves around zone
center were used to calculate the three independent elastic coefficients c11, c44,c12 as
well as the Bulk modulus. Our ab initio calculations are based on pseudopotential
density functional theory within the local density approximation |
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| ISSN: | 1016-1104 2345-6914 |