DFT LCAO and plane wave calculations of SrZrO3

R. A. Evarestov, A. V. Bandura, V. E. Alexandrov, E. A. Kotomin

Результат исследований: Научные публикации в периодических изданияхстатья

27 Цитирования (Scopus)

Аннотация

The results of the density functional (DFT) LCAO and plane wave (PW) calculations of the electronic and structural properties of four known SrZrO3 phases (Pm3m, I4/mcm, Cmcm and Pbnm) are presented and discussed. The calculated unit cell energies and relative stability of these phases agree well with the experimental sequence of SrZrO3 phases as the temperature increases. The lattice structure parameters optimized in the PW calculations for all four phases are in good agreement with the experimental neutron diffraction data. The LCAO and PW results for the electronic structure, density of slates and chemical bonding in the cubic phase (Pm3m) are discussed in detail and compared with the results of previous PW calculations.

Язык оригиналаанглийский
ЖурналPhysica Status Solidi (B) Basic Research
Том242
Номер выпуска2
DOI
СостояниеОпубликовано - 1 фев 2005

Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Физика конденсатов

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