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Re: Calculation of piezoelectric tensor of PbTiO3 by ABINIT


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  • From: z.wu@gl.ciw.edu
  • To: forum@abinit.org
  • Subject: Re: Calculation of piezoelectric tensor of PbTiO3 by ABINIT
  • Date: Thu, 20 Jan 2005 17:37:30 +0100

I have sent an eratum to PRL for that paper. They made a few mistakes for the
piezoelectric tensor.

The following is the comparison between ABINIT and LAPW, finite difference
(FD) vs DFPT (LR), and GGA vs LDA. I used experimental crystal lattices.

unit: C/m^2

(a) clamp-ion (Proper)
------------------------------------------------------
LDA | GGA
------------------------------------------------------
LR FD | FD PRL80,4321
------------------------------------------------------
e33 -0.913 -0.911 | -0.881 -0.88
e31 0.407 0.406 | 0.408 -1.72
e15 0.174 0.171 | 0.199 1.99
------------------------------------------------------

(b) relaxed-ion (Proper)
------------------------------------------------------
LDA | GGA
------------------------------------------------------
LR FD | FD PRL80,4321
------------------------------------------------------
e33 4.411 4.485 | 4.928 3.23
e31 2.058 2.070 | 2.263 -0.93
e15 6.625 6.361 | 5.975 3.15
------------------------------------------------------
LR: linear response; FD: finite difference.

(c) Corrected answers for PRL (proper values, GGA, LAPW)
--------------------------------------------------------
clamped-ion | relaxed-ion
--------------------------------------------------------
e33 -0.88 | 3.68
e31 0.35 | 1.88
e15 0.20 | 6.20
--------------------------------------------------------

Zhigang Wu

Geophysical Lab, Carnegie Inst. of Washington



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