Different properties of materials

1/ Structural properties:
Calculating the lattice constants , bulk modulus (B) and its pressure derivative (B′) at minimum equilibrium volume V0.

2/ Electronic properties:
Calculating the band structure, density of states and electronic density.

3/ Optical properties:
Calculating the optical constants ( n and k ) and reflexion coefficient and others.

4/ Magnetic properties:
Determing the magnetic order and calculation of magnetic moments for magnetic order.

5/ Elastic properties:
Determing the the elastic constants Cij. The elastic properties play an important role in providing valuable information about the binding characteristic between adjacent atomic planes.
The elastic constants of solids provide a link between the mechanical and dynamical behaviors of crystals and give important information concerning the nature of the forces operating in solids.

6/ Mechanical properties:
Calculating the bulk modulus, shear modulus, Young’s modulus and others.
Theses constants can be derived from elastic constants.

7/ Thermal properties:
Calculating the Debye’s temperature. Hence at low temperature the Debye temperature calculated from elastic constants.

8/ Thermodynamic properties:
Calculating the Heat capacity, enthalpy and others.

9/ Vibrationnal properties:
Calculating the phonon frequencies and comparing with Raman spectra.