SANTA FE, N.M., Oct. 31, 2012 (GLOBE NEWSWIRE) -- Materials Design, Inc., the leading materials science atomistic simulation software and services company, this week announced enhancements to its MedeA® software environment focused on improved accuracy and detailed analytical capabilities.
The MedeA® 2.12 release represents a major step forward in the prediction of the electronic transport properties in solids thereby providing researchers in the semiconductor industry and the field of electronic materials greater accuracy. The update to the MedeA® environment incorporates a newly developed set of VASP PAW potentials that take full advantage of recent VASP developments especially for excited state calculations.
The MedeA® 2.12 environment allows for the calculation of a wide range of properties entirely from first principles: structure, mechanical properties and thermodynamic functions for these materials as a function of composition, for example alloying silicon with germanium, or strain using VASP, MT and Phonon. Schottky barrier heights for junctions, and their variations, depending on doping and other effects can also be calculated from first principles. Using forcefields in LAMMPS the lattice contribution to the thermal conductivity can be calculated. Further, Fermi surfaces can be calculated, displayed and analyzed.
With the MedeA® 2.12 release, methods for accurately calculating the effective masses of electrons and hole states in semiconductors, the electrical conductivity and the electronic part of the thermal conductivity have been added. For thermoelectrics materials, Seebeck coefficients have also been added along with tools to explore, e.g., Hall effects. These developments are complemented by recent advances in VASP with the hybrid functional methods and GW methods which allow the routine calculation of accurate band gaps. MedeA® 2.12 provides a comprehensive and detailed description of the properties of electronic and thermoelectric systems as a function of composition, doping and strain.
Describing the MedeA® 2.12 release, Dr. Paul Saxe, Materials Design Inc.'s Chief Operating Officer and co-founder, stated: "From structure, to mechanical properties, to thermodynamic functions, to accurate band structures, to thermal conductivity and electron transport; the range of properties that we can accurately calculate for materials of industrial importance is truly remarkable. Just a few years ago much of what our customers are now doing with MedeA® would have been science fiction but, as is often the case, science fiction has become reality. It is so very satisfying that these tools are now be used to research and design tomorrow's products."
MedeA® 2.12 also includes enhancements to the environment's unique flowchart method for simulation creation. By greatly simplifying the input of complex simulations, MedeA®-Flowcharts saves researchers and engineers both time and hassle.
To view the detail of the MedeA® 2.12 release visit the Materials Design, Inc. website at www.materialsdesign.com.
This information was brought to you by Cision http://www.cisionwire.com
Source:Materials Design, Inc.