Theoretical modeling of antiferrodistortive phase transition for SrTiO3 ultrathin films

被引：14
|
作者：
Blokhin, E. [1 ]
Evarestov, R. A. [1 ,2 ]
Gryaznov, D. [1 ,3 ]
Kotomin, E. A. [1 ,3 ]
Maier, J. [1 ]
机构：
[1] Max Planck Inst Solid State Res, Stuttgart, Germany
[2] St Petersburg State Univ, Dept Quantum Chem, Peterhof, Russia
[3] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia
来源：
PHYSICAL REVIEW B | 2013年 / 88卷 / 24期
关键词：
SURFACE; SPECTROSCOPY; RELAXATION; PEROVSKITE;
D O I：
10.1103/PhysRevB.88.241407
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Combining group-theoretical analysis and first-principles density functional theory calculations, we confirm theoretically the antiferrodistortive phase transition in ultrathin SrTiO3 (001) TiO2-terminated films and compare it with a similar transition in the bulk. We demonstrate phonon softening at the M point of the surface Brillouin zone and analyze the change in the calculated electronic and phonon properties upon phase transition.
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页数：4
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