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WAQAS MAHMOOD1,*
In this paper the vibrational bands in phonon dispersion, heat capacity and the Debye curve are presented. An interesting thing is to compare for graphite, the simulated with the measured heat capacity within the temperature range from 100 to 350 K in a simple experiment. The Cambridge Serial Total Energy Package (CASTEP), a density functional theory based software is used for the theoretical calculations. The experimental heat capacity is determined in an experiment where a solid evaporates the mass of liquid nitrogen. It is illustrated for the graphite sample..
Density functional theory (DFT), Low temperature measurements, Phonon dispersion.
WAQAS MAHMOOD, Theoretical calculations on graphite and comparison of measured with calculated heat capacity, Optoelectronics and Advanced Materials - Rapid Communications, 8, 11-12, November-December 2014, pp.1050-1052 (2014).
Submitted at: Feb. 24, 2014
Accepted at: Nov. 13, 2014
Optoelectronics and Advanced Materials - Rapid Communications
(2022): 0.5 - 2022 Journal Citation Reports (Clarivate Analytics, 2023)
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