Table 3 Lattice parameters of the MFP phase obtained by means of DFT

From: Picometer polar atomic displacements in strontium titanate determined by resonant X-ray diffraction

 

a (Å)

c (Å)

Δa/a

Δc/c

ν

Δpion (eÅ)

Δpelec (eÅ)

Δptot (eÅ)

STO

3.947261

3.947261

–

–

–

–

–

–

MFP

3.945461

3.955710

−0.0456%

0.2136%

0.214

−0.508

0.940

0.432

  1. A polar distortion was imposed by the relative atomic displacements found in the experiment (see Table 2). Strain parameters including Poisson’s ratio ν, as well as electronic (Δpelec) and ionic (Δpion) dipole moment per unit cell caused by the atomic displacements are presented
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