Density-functional Calculation of Structural Properties in Ionic and Semiconductor Crystals

Karin Schmalzl (), Gernot Deinzer (), Michael Malorny and Dieter Strauch ()
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Karin Schmalzl: Universität Regensburg, Institut für Theoretische Physik
Gernot Deinzer: Scuola Internazionale Superiore di Studi Avanzati (SISSA)
Michael Malorny: Universität Regensburg, Institut für Theoretische Physik
Dieter Strauch: Universität Regensburg, Institut für Theoretische Physik

A chapter in High Performance Computing in Science and Engineering, Munich 2004, 2005, pp 319-328 from Springer

Abstract: Abstract We compare the results of different ab-initio density-functional methods (Wien97, VASP, ABINIT, PWscf) and approximations for the electronic, structural, and dynamical properties of a variety of single crystals, namely the ionic conductors CaF2, BaF2, ZrO2, and LaF3, and the semiconductors CdS and CdSe. In particular, we have ported the PWscf code to the Hitachi computer. These results are basic for the more extensive and current calculations of the static and lattice-dynamical properties of these systems as well as of systems like ZrO2−δ and mixed-crystal systems like CdSxSe1−x . We also report preliminary neutron scattering data at various temperatures for the structure of LaF3.

Keywords: Electronic Ground State; Ultrasoft Pseudopotentials; Adenine Cytosine; Molecular Electron Wave Function; Empirical Molecular Dynamic (search for similar items in EconPapers)
Date: 2005
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Persistent link: https://EconPapers.repec.org/RePEc:spr:sprchp:978-3-540-26657-0_29

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DOI: 10.1007/3-540-26657-7_29

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