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Meeting 33, April 21 th Theory: ZnSb Dispersion curve, First shot

Meeting 33, April 21 th Theory: ZnSb Dispersion curve, First shot. PROCEDURE. Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 10 -3 eV /Å on each atom. Pressure at -3.68*10 -3 GPa Calculate dispersion curve.

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Meeting 33, April 21 th Theory: ZnSb Dispersion curve, First shot

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  1. Meeting 33, April 21th Theory: ZnSb Dispersion curve, First shot

  2. PROCEDURE • Take structure from literature and relax with a constant volume algorithm to minimize forces to less than 10-3eV/Å on each atom. • Pressure at -3.68*10-3GPa • Calculate dispersion curve. • All runs used a 4x4x4 kpoint grid • Ecut = 35 Ha

  3. Thermal Properties in Abinit If we know the phonon density of states g(w) then with the Harmonic Approximation PRB 51 8610 (1995) C. Lee, X. Gonze

  4. Heat Capacity ZnSb Yang’s Augsburg

  5. SrAlSiH phonons in Abinit Lee. et al

  6. SrAlSiH phonons in Abinit

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