First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4

Congwei Xie, Qingfeng Zeng, Dong Dong, Shuang Gao, Yongqing Cai, Artem R. Oganov

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

First-principles calculations have been conducted to study the structural, dielectric, and vibrational properties of ferroelectric and paraelectric BaAl2O4. High-frequency and static dielectric constants, and phonon frequencies at the Brillouin zone center are reported. Both BaAl 2O4 polymorphs are promising infrared-transparent materials due to their low electronic dielectric constants. The ferroelectric and paraelectric BaAl2O4 have much smaller permittivity compared to the classical ferroelectric materials. From an atomic nanostructure standpoint, the abnormally low permittivity of BaAl2O4 polymorphs is mainly related to low coordination numbers of Ba (9) and Al (4).

Original languageEnglish
Pages (from-to)1867-1870
Number of pages4
JournalPhysics Letters A
Volume378
Issue number26-27
DOIs
Publication statusPublished - 16 May 2014
Externally publishedYes

Keywords

  • Dielectric properties
  • First-principles
  • Transparent materials

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