Ab initio phonon dynamics in the layered ternary diselenide KNi2Se2

作者：Jaglo G; Medala M; Wdowik U D^*

来源：Physics Letters, Section A: General, Atomic and Solid State Physics , 2015, 379(3): 183-186.

DOI：10.1016/j.physleta.2014.11.010

• Tetragonal layered dichalcogenides
• Lattice dynamics
• Raman spectra
• Heat capacity
• Ab initio calculations

Dynamical properties of KNi2Se2 lattice are investigated within density functional theory and the approximation of harmonic phonons. Partial phonon densities of states indicate that Ni and Se vibrations span the entire spectral range extending to 27 meV, whereas K vibrations are limited to 11-18 meV. It is shown that inelastic neutron scattering spectra reflect the dynamics of Ni atoms within [Ni2Se2] blocks and the high-energy E-g mode is hardly observed in the Raman spectra due to its low intensity. The electronic contribution to the heat capacity of 47 mJ mol(-1) K-2 is estimated at very low temperatures.

• 出版日期2015-1-23