Ab initio Phonons in Kesterite and Stannite-Type Cu2ZnSnSe4

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概要

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• On the basis of density functional calculations of electronic structure by the SIESTA method in the local density approximation, the zone-center vibrational spectra for two crystallographic modifications of Cu2ZnSnSe4 are constructed. The difference of frequencies, between kesterite and stannite phases, of some characteristic modes is discussed. It is suggested to use some of these modes (notably the Zn-related one at 239--254 cm-1) as a vibrational signature of the kesterite structure, e.g., for samples characterization.

• The Japan Society of Applied Physicsの論文
• 2011-05-25

著者

• Postnikov Andrei

  Laboratoire de Physique des Milieux Denses, Institute Jean Barriol and Paul Verlaine University --- Metz, 1 Boulevard Arago, F-57078 Metz, France

関連論文

• The phonon percolation scheme for alloys: extension to the entire lattice dynamics and pressure dependence (Special issue: Ternary and multinary compounds)
• Ab initio Phonons in Kesterite and Stannite-Type Cu2ZnSnSe4

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