Atomistic simulation of SrTiO3 and BaTiO3 (110) surface relaxations

E. Heifets; E. A. Kotomin

doi:10.1016/S0040-6090(99)00686-0

Atomistic simulation of SrTiO₃ and BaTiO₃ (110) surface relaxations

E. Heifets^*
, E. A. Kotomin

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

California Institute of Technology
Osnabrück University

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

17 Atsauces (Scopus)

Kopsavilkums

The (110) surface relaxations were calculated for SrTiO₃ and BaTiO₃ perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	1-5
Lapu skaits	5
Žurnāls	Thin Solid Films
Sējums	358
Izdevuma numurs	1
DOIs	https://doi.org/10.1016/S0040-6090(99)00686-0
Publikācijas statuss	Publicēts - 10 janv. 2000

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10.1016/S0040-6090(99)00686-0

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abstract = "The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.",

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AB - The (110) surface relaxations were calculated for SrTiO3 and BaTiO3 perovskites in a cubic phase. Using a shell model, the positions of atoms in 16 near-surface layers placed atop a slab of rigid ions are calculated. The strong surface rumpling and induced surface dipole moments perpendicular to the surface are predicted for both the O-terminated and TiO-terminated surfaces.

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