期刊
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
卷 71, 期 9, 页码 1350-1356出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.jpcs.2010.06.005
关键词
Ab initio calculations; Electronic structure
For the solid-state density functional program Elk a module was developed that enables to interface the crystal orbitals data into the DGrid package. Within DGrid the real-space electronic properties, like the electron density and its gradient or Laplacian, kinetic energy density, electron localizability indicator, etc., are computed. The properties can be searched for critical points as well as for the interconnection lines between them. Additionally, the basins can be evaluated and the property integrals can be calculated. The results of topological analysis for fcc Al, MgB(2), CaTiO(3), and urea molecular crystal are discussed and compared with the experimental data. The role of certain computation parameters of (L)APW method is also analyzed. (C) 2010 Elsevier Ltd. All rights reserved.
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