Other properties included in the DFTBD database

For example:

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Structural information: Atomic position, space group, etc.

        For cif file, please click here


Electronic structure

   Band gap    Density of states    Band structure

Mechanical properties:

   Single crystal elastic constants (Cij)    Bulk modulus    Compressibility    Young Modulus    Poisson Ratio    Shear modulus

NMR-relate properties

   Isotropic chemical shielding (Iso; ppm)    Quadrupolar coupling constant (Cq; MHz)    Quadrupolar asymmetry parameter (η)

Optical properties

   Permittivity(f->∞)    DC Permittivity (f=0)    Optical polarisabilitie (f->∞)    Static polarisabilitie (f=0)

Thermodynamic properties

   Phonon DOS    Phonon dispersion    Debye temperature    Heat capacity    Zero point energy

Born Effective Charges

Latest news

One can find the following properties/data for the available compounds:

1) Raman and IR active frequencies and intensity.

2) Optical dielectric permittivity and molecular polarizability.

3) Born effective charges (also known as atomic polarizability tensors)

4) Single crystal elastic constants (Cij, etc.)

5) NMR related parameters (Iso, Aniso, Cq, etc.) more ...