Keyword: "Electron Density of States"
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Covalent Bond Cluster Effects and Phase Transitions in Superconductor Mg1-xAlxB2 Compounds

Authors: Yan Bao, Yuan Zhao, Ni Zhu
Abstract: First-principle calculations were performed for the study of the superconductor MgB2 and AlB2. The doping effect of...


Density Functional Study of the Structural Properties of Copper Iodide: LDA vs GGA Calculations

Authors: Heribert Hernández-Cocoletzi, Gregorio H. Cocoletzi, J.F. Rivas-Silva, A. Flores, Noboru Takeuchi
Abstract: We have performed first principles total energy calculations to investigate the structural properties of copper iodide (CuI) in its sodium...