Electric displacement as the fundamental variable in electronic-structure calculations
By M. Stengel, N. Spaldin, D. Vanderbilt. 2008
155 citations recorded by the source corpus.
Finite-field calculations in periodic insulators are technically and conceptually challenging, owing to fundamental problems in defining polarization in extended solids. Although significant progress has been made recently with the establishment of techniques to fix the electric field E or the macroscopic polarization P in first-principles calculations, both methods lack the ease of use and conceptual clarity of standard zero-field calculations. Here we develop a new formalism, in which the electric displacement D, rather than E or P, is the fundamental electrical variable. Fixing D has the intuitive interpretation of imposing open-circuit electrical boundary conditions, which is particularly useful in studying ferroelectric systems. Furthermore, the analogy to open-circuit capacitors suggests an appealing reformulation in terms of free charges and potentials, which dramatically simplifies the treatment of stresses and strains. Using PbTiO3 as an example, we show that our technique enables full control over the electrical variables within the density functional formalism.
Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry
View Paper: https://www.semanticscholar.org/paper/d3f4778a0122326a6c7e695d07772b5a85a625bd
How researchers see this paper
The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.
In Electronic, Optical and Magnetic Materials
In Materials Chemistry
Citations in the corpus
- Maximally-localized Wannier Functions: Theory and Applications (2011, background): “This allows for first-principles calculations of the nonlinear dielectric response of ultrathin capacitors and related structures under finite bias, providing an insightful avenue to the study of finite-size and dead-layer effects in such systems (Stengel et al., 2009a,b,c).”