Hi Everyone,
I am trying to understand the output for the berry phase calculation
and polarization value. I got the summary results for the two systems
below.
System 1 has a higher band gap material and should be less conductive
whereas system 2 is expected to be higher conductive material. I am
not sure how to connect this hypothesis with the results obtained from
the "lberry= .true" calculator. Any advice would be appreciated.
Thanks
--------------------------------------------------
System 1
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: -0.15144 (mod 1)
Electronic Phase: -0.84847 (mod 2)
TOTAL PHASE: -0.99992 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 1
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = -13.0594703 (mod 13.0605710) (e/Omega).bohr
P = -0.0012445 (mod 0.0012446) e/bohr^2
P = -0.0711483 (mod 0.0711543) C/m^2
The polarization direction is: ( 1.00000 , 0.00000 , 0.00000 )
==================================================
System 2
SUMMARY OF PHASES
~~~~~~~~~~~~~~~~~
Ionic Phase: -0.11151 (mod 1)
Electronic Phase: 0.10377 (mod 2)
TOTAL PHASE: -0.00774 (mod 1)
VALUES OF POLARIZATION
~~~~~~~~~~~~~~~~~~~~~~
The calculation of phases done along the direction of vector 1
of the reciprocal lattice gives the following contribution to
the polarization vector (in different units, and being Omega
the volume of the unit cell):
P = -0.1013519 (mod 13.1023458) (e/Omega).bohr
P = -0.0000054 (mod 0.0007001) e/bohr^2
P = -0.0003096 (mod 0.0400243) C/m^2
The polarization direction is: ( 1.00000 , 0.00000 , 0.00000 )
----------------------------------------------------
--
Rameswar Bhattacharjee
Postdoctoral Scholar
Georgetown University
Washington, DC 20057
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