Vibrational and Thermal Properties of Oxyanionic Crystals

Journal Article · Thu Mar 15 04:00:00 EDT 2018 · Physics of the Solid State

DOI:https://doi.org/10.1134/S1063783418030125· OSTI ID:22771368

The vibrational and thermal properties of dolomite and alkali chlorates and perchlorates were studied in the gradient approximation of density functional theory using the method of a linear combination of atomic orbitals (LCAO). Long-wave vibration frequencies, IR and Raman spectra, and mode Gruneisen parameters were calculated. Equation-of-state parameters, thermodynamic potentials, entropy, heat capacity, and thermal expansion coefficient were also determined. The thermal expansion coefficient of dolomite was established to be much lower than for chlorates and perchlorates. The temperature dependence of the heat capacity at T > 200 K was shown to be generally governed by intramolecular vibrations.

• OSTI ID: 22771368
• Journal Information: Physics of the Solid State, Journal Name: Physics of the Solid State Journal Issue: 3 Vol. 60; ISSN 1063-7834
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
CHLORATES
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
DOLOMITE
ENTROPY
EQUATIONS OF STATE
INFRARED SPECTRA
LCAO METHOD
PERCHLORATES
RAMAN SPECTRA
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
THERMAL EXPANSION
THERMODYNAMIC PROPERTIES
THERMODYNAMICS