part 8

specific heat

The information about internal energy and/or free energy allows to calculate 3d/4f/5f - electronic contribution for specific heat of crystal. The analytical form of it:

were NAkB = R ≈ 8.3144 J·mol-1 ·K-1 (gass constant), and:

see: EXAMPLES

Details of Theory

• Hamiltonian
• Fine electronic structure Ei, Γi(|LSLzSz>)
• The thermodynamic functions

Computable properties:

• Entropy S(T)
• Specific heat Cmol(T)
• Magnetic moment and influence of the external magnetic field for it m(B,T)
• Magnetic susceptibility along different crystal directions χi(T)
• Visibility of the energy levels in spectroscopy <Γi|J_|Γj>, <Γi|J+|Γj> , <Γi|JZ|Γj>
• Spin and orbital momenta of the magnetic ion in solid <Γi|L|Γi>, <Γi|S|Γi>