First-principles study of high-temperature phases of K2 Se O4

Razvan Caracas, Xavier Gonze

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

We study from first principles the electronic, structural, dielectric, and dynamical properties of the hexagonal and orthorhombic structures of K2 Se O4. The two ideally ordered high- T hexagonal phases are a model for many other phases of this compound, obtained by slight distortions of these highly symmetric structures. We determine the lattice and atomic parameters of these phases, and describe their band structure. All the structures present zone-center dynamical instabilities. We compare the zone-center vibrational frequencies with the available experimental data.

Original languageEnglish
Article number195111
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume74
Issue number19
DOIs
Publication statusPublished - 2006
Externally publishedYes

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