809 citations · 28.2k across the 927 of their papers we have counts for
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The role of nitrogen related defects in high-k dielectric oxides: Density functional studies
J. L. Gavartin, A. S. Foster, G. I. Bersuker +1
Using ab initio density functional total energy and molecular dynamics simulations, we study the effects of various forms of nitrogen post deposition anneal (PDA) on the electric p…
Metric Tensor Formulation of Strain in Density-Functional Perturbation Theory
D. R. Hamann, Xifan Wu, Karin M. Rabe +1
The direct calculation of the elastic and piezoelectric tensors of solids can be accomplished by treating homogeneous strain within the framework of density-functional perturbation…
Real Space Imaging of the Microscopic Origins of the Ultrahigh Dielectric Constant in Polycrystalline CaCu3Ti4O12
S. V. Kalinin, J. Shin, G. M. Veith +4
The origins of an ultrahigh dielectric constant in polycrystalline CaCu3Ti4O12 (CCTO) was studied using the combination of impedance spectroscopy, electron microscopy, and scanning…
Tunability of the dielectric response of epitaxially strained SrTiO3 from first principles
Armin Antons, J. B. Neaton, Karin M. Rabe +1
The effect of in-plane strain on the nonlinear dielectric properties of SrTiO3 epitaxial thin films is calculated using density-functional theory within the local-density approxima…
A Coupled Equations Model for Epitaxial Growth on Textured Surfaces
A. Ballestad, T. Tiedje, J. H. Schmid +2
We have developed a continuum model that explains the complex surface shapes observed in epitaxial regrowth on micron scale gratings. This model describes the dependence of the sur…