piezoelectric constant (using IBRION = 8) differs from reference data in PbTiO3
Posted: Wed Jun 30, 2010 2:43 am
I used IBRION = 8 in vasp 5.2 to calculate the piezoelectric constant. The OUTCAR provides the following information:
=========================================================
PIEZOELECTRIC TENSOR for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00175 -0.00425 -0.00376 0.00000 0.00000 -0.46312
y -0.00326 -0.00050 0.00142 0.00000 -0.46769 0.00000
z -1.26333 -1.26333 2.24289 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11850
y 0.00000 0.00000 0.00000 0.00000 -0.11850 0.00000
z -0.31991 -0.31991 0.56796 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR IONIC CONTR for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00050 0.00050 0.00046 0.00000 0.00000 -1.98755
y 0.00025 0.00025 0.00136 0.00000 -2.39180 0.00000
z -1.18988 -1.18988 -5.21482 0.00000 0.00000 0.00000
=========================================================
When I add ionic contribution to electronic contribution, I got:
e33=-4.65C/m^2, e31=-1.51C/m^2, e15=-2.11C/m^2
The reference value is:
[a] e33= 4.41C/m^2, e31= 2.06C/m^2, e15= 6.63C/m^2
e33= 3.23C/m^2, e31= -0.93C/m^2, e15= 3.15C/m^2
[a]:PRL, 95, 037601(2005), Zhigang Wu and Ronald E.Cohen
:PRL, 80, 4321(1998), Gotthard Saghi-Szabo and Ronald E. Cohen
I have calculated the elastic constant using strain-stress curve, it is almost same with the ref [a]'s value. I think my POSCAR is fully optimized and is OK.
I also calculated the Born effective charge and polarization, they fit very well with all the reference values.
The different is that first the sign of my piezoelectric constant is negative. Secondly, the absolute value of my e33 is very close to ref. [a], while e31 and e15 are far away from the reference value of both ref. [a] and ref. .
Do you have any idea about this difference?
========================================================
My INCAR:
SYSTEM = PbTiO3
ISMEAR = -5
LASPH = T
PREC = Accurate
ADDGRID = .TRUE.
LREAL = F
EDIFF = 1E-9
IBRION = 8
LEPSILON = .TRUE.
My KPOINTS:
Monkhorst-Pack
0
Monkhorst-Pack
6 6 6
0 0 0
<span class='smallblacktext'>[ Edited ]</span>
=========================================================
PIEZOELECTRIC TENSOR for field in x, y, z (e Angst)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00175 -0.00425 -0.00376 0.00000 0.00000 -0.46312
y -0.00326 -0.00050 0.00142 0.00000 -0.46769 0.00000
z -1.26333 -1.26333 2.24289 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11850
y 0.00000 0.00000 0.00000 0.00000 -0.11850 0.00000
z -0.31991 -0.31991 0.56796 0.00000 0.00000 0.00000
PIEZOELECTRIC TENSOR IONIC CONTR for field in x, y, z (C/m^2)
XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------
x 0.00050 0.00050 0.00046 0.00000 0.00000 -1.98755
y 0.00025 0.00025 0.00136 0.00000 -2.39180 0.00000
z -1.18988 -1.18988 -5.21482 0.00000 0.00000 0.00000
=========================================================
When I add ionic contribution to electronic contribution, I got:
e33=-4.65C/m^2, e31=-1.51C/m^2, e15=-2.11C/m^2
The reference value is:
[a] e33= 4.41C/m^2, e31= 2.06C/m^2, e15= 6.63C/m^2
e33= 3.23C/m^2, e31= -0.93C/m^2, e15= 3.15C/m^2
[a]:PRL, 95, 037601(2005), Zhigang Wu and Ronald E.Cohen
:PRL, 80, 4321(1998), Gotthard Saghi-Szabo and Ronald E. Cohen
I have calculated the elastic constant using strain-stress curve, it is almost same with the ref [a]'s value. I think my POSCAR is fully optimized and is OK.
I also calculated the Born effective charge and polarization, they fit very well with all the reference values.
The different is that first the sign of my piezoelectric constant is negative. Secondly, the absolute value of my e33 is very close to ref. [a], while e31 and e15 are far away from the reference value of both ref. [a] and ref. .
Do you have any idea about this difference?
========================================================
My INCAR:
SYSTEM = PbTiO3
ISMEAR = -5
LASPH = T
PREC = Accurate
ADDGRID = .TRUE.
LREAL = F
EDIFF = 1E-9
IBRION = 8
LEPSILON = .TRUE.
My KPOINTS:
Monkhorst-Pack
0
Monkhorst-Pack
6 6 6
0 0 0
<span class='smallblacktext'>[ Edited ]</span>