IFLP   13074
INSTITUTO DE FISICA LA PLATA
Unidad Ejecutora - UE
congresos y reuniones científicas
Título:
Study of strain-induced electric polarization in SrTaO2N/SrTiO3 interfaces
Autor/es:
RUBY BASTIDAS BRICEÑO; R. E. ALONSO; DÍAZ DE ROSA V.; V. FERNÁNDEZ
Lugar:
La Plata
Reunión:
Congreso; VIII Workshop on novel methods for electronic structure calculation; 2019
Institución organizadora:
Universidad Nacional de La Plata
Resumen:
First-principles calculations, based on density-functional theory in the pseudo-potential approach, have been performed for the total energy, crystal structure and cell polarization of SrTaO2N/SrTiO3 multilayer and interfaces in the 001 and 002 directions. The calculations show that the SrTaO2N layer is compressed in the ab plane, while the SrTiO3 is elongated, thus favoring the formation of P4mm local environment on both sides of the interface, leading to ferroelectric polarization. The microscopic analysis of the local polarization as a function of the distance to the interface for each formula unit depends on the presence of N or O atom at the interface, and also on the asymmetric and not uniform c-axis deformation due to the induced strain in the ab plane. The resulting total Polarization in the multilayer scheme was ≈ 0.54 C/m2, which makes this type of arrangement suitable for microelectronic applications.