The structure of the title compound, K 3 [Co(CN) 6 ], has been redetermined using four-circle diffractometer in order to provide accurate parameters for further study by ab initio quantum chemical methods. When viewed along the c axis, the structure forms a sinusoidal two-dimensional layer with one rectangle-like inter-layer and one distorted square-like intra-layer channels in the three-dimensional network.
Comment
Based on Density Functional Theory (DFT), using first-principles pseudopotential plane wave method, elastic properties and electronic structure of TiB2 and ZrB2 were calculated. The elastic constants of these compounds were calculated by Voigt-Reuss-Hill method. The results show that the elastic modulus of TiB2 and ZrB2 are 594 and 520 GPa, and the shear modulus are 268 and 229 GPa, respectively. Pugh empirical criterion and Poisson's ratio show that the two compounds are very brittle, and the brittleness of TiB2 is higher than ZrB2. Finally, the differences in elastic properties between TiB2 and ZrB2 result form their electronic structures.
The electronic structure and magnetic properties of Heusler alloys (Ni 2 FeIn) have been studied by first principle calculations. The possible tetragonal martensitic transformation has been predicted and the structure optimization was made on cubic austenitic Ni 2 FeIn in Cu 2 MnAl type. The equilibrium lattice constant of austenitic Ni 2 FeIn is 6.03Å. In tetragonal phase, the global energy minimum occurs at c/a = 1.29. The corresponding equilibrium lattice constants for martensite Ni 2 FeIn are a = b = 5.5393Å and c = 7.1457Å, respectively. In the austenitic phase, E F is located at the peak in the minority DOS for c/a = 0.96 to 1.20, but in the martensitic phase, E F moves to the bottom of the valley in the minority DOS, reducing the value of N(E F ) effectively. Both austenitic and martensitic phases are ferromagnetic and the Ni and Fe partial moments contribute mainly to the total moments. Therefore, the martensitic transformation behavior in Ni 2 FeIn is predicted.
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