Dear All,
I have to calculate the value of spontaneous polarization of some insulating ferroelectric compound. Previous literature says, I have to construct a centrosymmetric structure starting from that ferroelectric structure. Here, I have a question.
Is it possible to calculate this spontaneous polarization value without constructing that centrosymmetric structure ?
Is it possible to calculate the spontaneous polarization only from that ferroelectric phase ?
Because, it can happen that the centrosymmetric structure may not exit in the real world.
Thanking you,
Swarnakamal
centrosymmetric structure and Spontaneous polarization
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swarnakamal
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centrosymmetric structure and Spontaneous polarization
Last edited by swarnakamal on Fri Nov 16, 2012 9:38 am, edited 1 time in total.
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jlbettis
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centrosymmetric structure and Spontaneous polarization
Hey,
Read the section discussing Berry phase calculations in the VASP manual.
Read the section discussing Berry phase calculations in the VASP manual.
Last edited by jlbettis on Fri Nov 16, 2012 11:57 pm, edited 1 time in total.
VASP 5.2.11
Cray XE6
Cray XE6