paper

Stability and electronic structure of the complex K $_{2}$ PtCl $_{6}$ structure-type hydrides

arXiv:cond-mat/0406506 · doi:10.1103/PhysRevB.70.195117

Abstract

The stability and bonding of the ternary complex K $_{2}$ PtCl $_{6}$ structure hydrides is discussed using first principles density functional calculations. The cohesion is dominated by ionic contributions, but ligand field effects are important, and are responsible for the 18-electron rule. Similarities to oxides are discussed in terms of the electronic structure. However, phonon calculations for Sr $_{2}$ RuH $_{6}$ also show differences, particularly in the polarizability of the RuH $_{6}$ octahedra. Nevertheless, the yet to be made compounds Pb $_{2}$ RuH $_{6}$ and Be $_{2}$ FeH $_{6}$ are possible ferroelectrics. The electronic structure and magnetic properties of the decomposition product, FeBe $_{2}$ are reported. Implications of the results for H storage are discussed.

Stability and electronic structure of the complex K2​PtCl6​ structure-type hydrides

Abstract

Stability and electronic structure of the complex K $_{2}$ PtCl $_{6}$ structure-type hydrides