[ital Ab] [ital initio] calculation of thermodynamic properties of silicon
- School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332-0430 (United States)
We present a fully [ital ab] [ital initio] calculation of the thermodynamic properties for silicon within the quasiharmonic approximation, making use of volume-dependent phonon frequencies obtained from pseudopotential local-density calculations. The temperature dependence of the thermal-expansion coefficient, specific heat (at constant volume), and other related quantities are studied. We confirm that the thermal-expansion coefficient behaves differently in three temperature regions: positive for temperature below 15 K, negative between 15 and 125 K, and positive again above 125 K. This finding agrees with experiment. The abnormal (negative) thermal-expansion coefficient at low temperatures is explained through a detailed study of mode Grueneisen parameters. Both specific-heat and thermal-expansion-coefficient values calculated are in excellent agreement with experiment up to a few hundred kelvin.
- OSTI ID:
- 6731096
- Journal Information:
- Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 50:19; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360606* -- Other Materials-- Physical Properties-- (1992-)
ELEMENTS
EXPANSION
PHYSICAL PROPERTIES
SEMIMETALS
SILICON
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
TEMPERATURE RANGE 0000-0013 K
TEMPERATURE RANGE 0013-0065 K
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0273-0400 K
THERMAL EXPANSION
THERMODYNAMIC PROPERTIES