3.1k citations · 27.4k across the 151 of their papers we have counts for
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Predicting polarization enhancement in multicomponent ferroelectric superlattices
Serge M. Nakhmanson, Karin Rabe, David Vanderbilt
Ab initio calculations are utilized as an input to develop a simple model of polarization in epitaxial short-period CaTiO3/SrTiO3/BaTiO3 superlattices grown on a SrTiO3 substrate.…
Theory of hypothetical ferroelectric superlattices incorporating head-to-head and tail-to-tail 180 domain walls
Xifan Wu, David Vanderbilt
While electrical compatibility constraints normally prevent head-to-head (HH) and tail-to-tail (TT) domain walls from forming in ferroelectric materials, we propose that such domai…
Orbital magnetization in crystalline solids: Multi-band insulators, Chern insulators, and metals
Davide Ceresoli, T. Thonhauser, David Vanderbilt +1
We derive a multi-band formulation of the orbital magnetization in a normal periodic insulator (i.e., one in which the Chern invariant, or in 2d the Chern number, vanishes). Follow…
First-Principles Calculations at Constant Polarization
Oswaldo Diéguez, David Vanderbilt
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M.…
First-principles study of epitaxial strain in perovskites
Oswaldo Dieguez, Karin M. Rabe, David Vanderbilt
Using an extension of a first-principles method developed by King-Smith and Vanderbilt [Phys. Rev. B {\bf 49}, 5828 (1994)], we investigate the effects of in-plane epitaxial strain…
Orbital magnetization in periodic insulators
T. Thonhauser, Davide Ceresoli, David Vanderbilt +1
Working in the Wannier representation, we derive an expression for the orbital magnetization of a periodic insulator. The magnetization is shown to be comprised of two contribution…