Strain enhancement of high-k dielectric response in (La/Sc) 2 O3 and LaScO3: an ab-initio study
SM Avdoshenko, A Strachan - arXiv preprint arXiv:1306.0161, 2013 - arxiv.org
arXiv preprint arXiv:1306.0161, 2013•arxiv.org
We use density functional theory within the generalized gradient approximation to
characterize the dielectric response of rare earth oxides:(La, Sc) 2 O3 bixbyite, and LaScO3
perovskite. We focus on the role of strain on the phonon contribution of the dielectric
constant and find that, contrary to the classical expectation based on the Clausius-Mossotti
relation, tensile volumetric strain and volume-conserving bi-axial strain on the order of+/-1%
can lead to an increase in dielectric constant of up to 20%. The insight into the atomic …
characterize the dielectric response of rare earth oxides:(La, Sc) 2 O3 bixbyite, and LaScO3
perovskite. We focus on the role of strain on the phonon contribution of the dielectric
constant and find that, contrary to the classical expectation based on the Clausius-Mossotti
relation, tensile volumetric strain and volume-conserving bi-axial strain on the order of+/-1%
can lead to an increase in dielectric constant of up to 20%. The insight into the atomic …
We use density functional theory within the generalized gradient approximation to characterize the dielectric response of rare earth oxides: (La,Sc)2 O3 bixbyite, and LaScO3 perovskite. We focus on the role of strain on the phonon contribution of the dielectric constant and find that, contrary to the classical expectation based on the Clausius-Mossotti relation, tensile volumetric strain and volume-conserving bi- axial strain on the order of +/-1% can lead to an increase in dielectric constant of up to 20%. The insight into the atomic mechanisms responsible for these effects and the quantitative results in this paper can contribute to the development and understanding of high-{\kappa} materials.
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