Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2 SiF6:Mn4+

Mekhrdod Subhoni*, Umar Zafari, Chong Geng Ma, Alok M. Srivastava, William W. Beers, William E. Cohen, Mikhail G. Brik, Michal Piasecki, Tomoyuki Yamamoto

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Isostatic pressure effects on the elastic and electronic properties of non-doped and Mn4+-doped K2 SiF6 (KSF) have been investigated by first-principles calculations within density functional theory (DFT). Bulk modulus was obtained by the Murnaghan’s equation of states (EOS) using the relationship between volume and pressures at pressures between 0 and 40 GPa, and elastic constants were calculated by the stress–strain relationship giving small distortions at each pressure point. The other elastic parameters such as shear modulus, sound velocity and Debye temperature, which can be obtained from the elastic constants, were also estimated. The influence of external isostatic pressure on the electronic properties, such as crystal field strength 10Dq and emission energy of2 E →4 A2 transition (Eem ), of KSF:Mn4+ was also studied. The results suggest that 10Dq and Eem linearly increase and decrease, respectively, with increasing pressure.

Original languageEnglish
Article number613
JournalMaterials
Volume15
Issue number2
DOIs
Publication statusPublished - 2022 Jan 1

Keywords

  • Bulk modulus
  • Crystal field strength 10Dq
  • Debye temperature
  • Elastic constant
  • Emission energy
  • Interionic distances
  • Isostatic pressure
  • K SiF
  • Mn

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics

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