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Meeting 32, April 14 th Theory: NaO 2 , GeO 2 , orthorhombic systems. dispersion curves

Meeting 32, April 14 th Theory: NaO 2 , GeO 2 , orthorhombic systems. dispersion curves. 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.

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Meeting 32, April 14 th Theory: NaO 2 , GeO 2 , orthorhombic systems. dispersion curves

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  1. Meeting 32, April 14th Theory: NaO2, GeO2, orthorhombic systems. dispersion curves

  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. • Test band structure to make sure that energy cutoffs were large enough. • Calculate dispersion curves. • All runs used a 4x4x4 kpoint grid • All runs used an energy cutoff of 30 Ha

  3. NaO2 relaxed structure pressure:

  4. NaO2

  5. NaO2

  6. NaO2

  7. GeO2 Parlinski PRB, 63, 134106 (2000)

  8. GeO2

  9. GeO2 Parlinski PRB, 63, 134106 (2000)

  10. GeO2 Parlinski PRB, 63, 134106 (2000)

  11. GeO2

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