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Orthorhombic Systems: Dispersion Curves Exploration on April 14th Meeting

This meeting will delve into NaO2 and GeO2 in orthorhombic systems, examining dispersion curves. The procedure involves taking structures from literature, relaxing with a constant volume algorithm, ensuring energy cutoffs, and calculating dispersion curves. The runs use a 4x4x4 kpoint grid and an energy cutoff of 30 Ha. The focus will be on the relaxed structures of NaO2 and GeO2, following Parlinski's PRB, 63, 134106 (2000). Join us on April 14th for insightful discussions and analyses.

tad-hyde
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Orthorhombic Systems: Dispersion Curves Exploration on April 14th Meeting

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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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