First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors

Mekhrdod Subhoni, Umar Zafari, Alok M. Srivastava, William W. Beers, William Cohen, Mikhail G. Brik, Tomoyuki Yamamoto*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)


The first-principle calculations of the structural and electronic properties for a series of the Mn4+ doped A2SiF6 (A = K, Rb, Cs) phosphors within a density functional theory are performed to investigate influence of the first cation on the crystal field strength 10Dq and energy of the Mn4+ 2E→4A2 red emission transition. The structural changes due to an inclusion of the Mn4+ ions into A2SiF6 hosts are studied in detail here. The obtained results show that the shorter Mn–F bond length leads to higher emission energy of 2E→4A2 transition and 10Dq value. The emission energy for 2E→4A2 transition and 10Dq parameter of the Mn4+ doped A2SiF6 have been estimated using different functionals, such as conventional electron-electron correlation functional, generalized gradient approximation and local density approximation, the Hubbard type correction, i.e., DFT + U method, to the Mn 3d electrons, to identify most suitable calculating settings for the studied systems.

Original languageEnglish
Article number110986
JournalOptical Materials
Publication statusPublished - 2021 May


  • DFT+U
  • First principles calculations
  • Hexafluorosilicates
  • Mn ions
  • Red phosphors

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Computer Science(all)
  • Atomic and Molecular Physics, and Optics
  • Spectroscopy
  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry
  • Electrical and Electronic Engineering


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