458 citations · 461 across the 2 of their papers we have counts for
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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…
First-principles Study of Electronic and Dielectric Properties of ZrO2 and HfO2
Xinyuan Zhao, David Vanderbilt
Using density-functional theory with ultrasoft pseudopotentials, we previously investigated the structural and electronic properties of the low-pressure (cubic, tetragonal, and mon…
Low-temperature properties of PZT solid solutions near the morphotropic phase boundary
L. Bellaiche, A. Garcia, David Vanderbilt
A first-principles-derived approach is used to study structural, piezoelectric and dielectric properties of Pb(Zr_{1-x}Ti_{x})O_{3} (PZT) solid solutions near the morphotropic phas…
Berry-phase theory of proper piezoelectric response
David Vanderbilt
Recent theoretical advances have established that the electric polarization in an insulating crystal can be viewed as a multivalued quantity that is determined by certain Berry pha…
Electronic polarization in the ultrasoft pseudopotential formalism
David Vanderbilt, R. D. King-Smith
An expression is given for the electronic polarization of an insulating crystal within the ultrasoft pseudopotential scheme. The pseudopotential charge-augmentation terms modify th…