Optical Properties of Materials Calculated from VASP

1.Task

Calculation of the static and frequency dependent dielectric properties of SiC.

2. Static dielectric properties

2.1Density functional perturbation theory

Let us start with the calculation of the static dielectric properties. The most convenient way to determine the Born effective charges, dielectric-, piezoelectric tensors is by means of density functional perturbation theory (LEPSILON=.TRUE.).

- INCAR (see INCAR.LEPSILON)

ISMEAR =  0
SIGMA  =  0.01
EDIFF  = 1.E-8
   
## to get the Born effective charges
## and the macroscopic dielectric tensor
LEPSILON = .TRUE.
    
#LRPA = .TRUE.
#LPEAD = .TRUE.
   
## to get the ionic contribution
## to the macroscopic dielectric tensor
#IBRION = 8
   
## As an alternative to LEPSILON = .TRUE.
## you might try the following:
#LCALCEPS = .TRUE.
   
## and:
#IBRION = 6
#NFREE = 2

** - KPOINTS (see KPOINTS.8) **

8x8x8
 0
G
 8 8 8
 0 0 0

** - POSCAR **

system SiC
4.35
0.5 0.5 0.0
0.0 0.5 0.5
0.5 0.0 0.5
1 1
cart
0.00 0.00 0.00 
0.25 0.25 0.25

- The LRPA-tag
By default the dielectric tensor is calculated in the independent-particle (IP) approximation, you should see the following lines in the OUTCAR file:

HEAD OF MICROSCOPIC STATIC DIELECTRIC TENSOR (independent particle, excluding Hartree and local field effects)

and

MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in DFT)

which comes later in the OUTCAR file.
If one adds

LRPA=.TRUE.

to the INCAR above, the second instance will include local field effect only with respect to the response in the Hartree part of the potential, i.e., in the random-phase-approximation (RPA). Search for

MACROSCOPIC STATIC DIELECTRIC TENSOR (including local field effects in RPA (Hartree))

in the OUTCAR.
- The Born effective charge tensors ($Z_{ij}^{\ast }$)
Roughly speaking, the Born effective tensors provide a measure of how much charge effectively moves with an atom when you displace it. For a definition see the article on Berry phases and finite electric fields. For LEPSILON=.TRUE., the Born effective charge tensors are written near the end of the OUTCAR file.
Look for

BORN EFFECTIVE CHARGES (in e, cummulative output)

Mind: you will find this entry only if LRPA=.FALSE. (default), since the Born-effective charges in the RPA tend to be nonsensical.
- The LPEAD-tag
As an alternative to solving a linear Sternheimer equation (Eq. 32 of [1]), one may compute ∣ ∇ k