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Lattice dynamics of solid<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>α</mml:mi></mml:math>- and<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>γ</mml:mi></mml:math>-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">N</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>crystals at various pressures

E. HulerDepartment of Inorganic and Physical Chemistry, Soreq Nuclear Research Centre, Yavne, IsraelAlex ZungerDepartment of Inorganic and Physical Chemistry, Soreq Nuclear Research Centre, Yavne, Israel
1975lv
ABI

Аннотация

A previously published interaction potential between ${\mathrm{N}}_{2}$ molecules has been utilized to compute the lattice mode frequencies of solid $\ensuremath{\alpha}$- and $\ensuremath{\gamma}$-${\mathrm{N}}_{2}$ at the equilibrium crystal structure corresponding to various pressures. Dispersion curves and the density of states are given. These are then used to calculate the lattice heat capacity, Gr\"uneisen mode parameters throughout the Brillouin zone, linear thermal-expansion coefficient, Debye temperatures, and temperature-dependent root-mean-square amplitudes of vibrations. Whenever comparison with experimental data is possible, good agreement is obtained.

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