Table S1 Properties of SnTiO

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Table S1 Properties of SnTiO₃ calculated using GBRV pseudopotential and LDA functional. The results reported in the literature are also shown as a comparison. f.u. means formula unit.

	This work	Previous work
Pm-3m Lattice parameter (Å)
Pm-3m Lattice parameter (Å)	3.87	3.86 ^a, 3.81 ^b
Frequency of unstable polar modes (cm^-1)	186i	184i ^a

P4mm Lattice parameter a (Å)
P4mm Lattice parameter a (Å)	3.79	3.78 ^a
c/a ratio	1.12	1.13 ^a
Energy difference between Pm3m and P4mm (eV/f.u.)	0.33	0.32 ^a
Polarization (C/m²)	1.03	1.28 ^a,b
Born effective charge, Z*_Sn,_zz	3.15	3.07 ^b

^a Results for Ref.5 , calculated using plane wave pseudopotential method

^b Results for Ref.4 , calculated using all-electron linear augmented-plane-wave method

Figure S1 Band structure and density of states of SnO(SnTiO₃)₁. In this structure, there are two inequavalent O atoms : O₁ is the oxygen atoms in TiO₂ layers and O₂ is the oxygen atoms in the SnO layers.

Fig. S2 total energy difference per formula unit of polar phases with and without octahedral rotations.

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