Piezoelectricity of SrTiO3: An ab initio description

被引：81

作者：

Erba, A. ^{[1
,2
]}

El-Kelany, Kh. E. ^{[3
,4
]}

Ferrero, M. ^{[1
,2
,3
]}

Baraille, I. ^{[3
]}

Rerat, M. ^{[3
]}

机构：

[1] Univ Turin, Dipartimento Chim, IT-10125 Turin, Italy

[2] Univ Turin, Ctr Excellence Nanostruct Interfaces & Surfaces N, IT-10125 Turin, Italy

[3] Univ Pau & Pays Adour, Equipe Chim Phys, IPREM UMR 5254, FR-64000 Pau, France

[4] Minia Univ, Fac Sci, Dept Chem, Al Minya 61519, Egypt

来源：

PHYSICAL REVIEW B | 2013年 / 88卷 / 03期

关键词：

HARTREE-FOCK GRADIENTS; SOFT PHONON MODES; STRONTIUM-TITANATE; VIBRATION FREQUENCIES; PERIODIC-SYSTEMS; RAMAN-SCATTERING; LATTICE-DYNAMICS; PHASE-TRANSITION; FERROELECTRICITY; POLARIZATION;

D O I：

10.1103/PhysRevB.88.035102

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The complete piezoelectric tensor of ferroelectric SrTiO3 at low temperature is computed by ab initio theoretical simulations. Both direct and converse-coupled with elastic compliance-piezoelectricity are computed and interpreted in terms of electronic and nuclear contributions. The role of the ferroelectric soft phonon mode on this property is found to be dramatic thus leading to a possible giant piezoelectric response at very low temperature. Two possible space groups are considered for the ferroelectric phase of SrTiO3, both compatible with the available experimental data: a tetragonal I4cm and an orthorhombic Ima2 one. The piezoelectric response of the two symmetries is predicted to be rather different and could be experimentally detected to clarify the (still unknown) structure of the ferroelectric phase of SrTiO3.

引用

页数：10

共 88 条

[1] The chemical bond and atomic displacements in SrTiO3 from x-ray diffraction analysis [J].