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This article is cited in 5 scientific papers (total in 5 papers)
Lattice dynamics
Vibrational and thermal properties of oxyanionic crystals
D. V. Korabel'nikov Kemerovo State University
Abstract:
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.
Received: 03.07.2017 Revised: 22.07.2017
Citation:
D. V. Korabel'nikov, “Vibrational and thermal properties of oxyanionic crystals”, Fizika Tverdogo Tela, 60:3 (2018), 565–573; Phys. Solid State, 60:3 (2018), 571–580
Linking options:
https://www.mathnet.ru/eng/ftt9280 https://www.mathnet.ru/eng/ftt/v60/i3/p565
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