S/PHI/nX Contributors

• Dr. Christoph Freysoldt (MPIE Düsseldorf)
• Dr. Oliver Marquardt (WIAS)

Overview

S/PHI/nX is a C++ library for materials simulation, mostly electronic-structure theory, hosted by MPIE Düsseldorf. It also is a program (sphinx) to perform such simulations using density-functional theory, and k.p theory. In addition, the package offers dozens of specialized programs (add-ons) for smaller tasks related to setup, analysis, post-processing, and other types of simulations.

Linear elasticity and k.p perturbation theory modules hosted by WIAS

The generalized linear elasticity and multiband k.p modules of the S/PHI/nX package facilitate the calculation of elastic, piezoelectric, and optoelectronic properties of semiconductor heterostructures for optoelectronic applications. The widely-generalized toolkit allows to consider arbitrary material systems, system shapes and dimensions, as well as elastic tensors and k.p Hamiltonians that suit the demands of the user in terms of accuracy, simplicity, or computational effort. Furthermore, material parameters for novel materials can be fitted within the respective parameter files for the respective Hamiltonian towards ab initio or other band structure data directly by the software.

More information can be found at the S/PHI/nX repository website.

For more information regarding the elasticity or multiband k.p modules contact Dr. Oliver Marquardt: oliver.marquardt(at)wias-berlin.de