@article{f28a973ab35944d1b4949694e71f2b12,
title = "First-principles investigations of geometrical and electronic structures of Mn4+ doped A2SiF6 (A= K, Rb, Cs) red phosphors",
abstract = "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.",
keywords = "DFT+U, First principles calculations, Hexafluorosilicates, Mn ions, Red phosphors",
author = "Mekhrdod Subhoni and Umar Zafari and Srivastava, {Alok M.} and Beers, {William W.} and William Cohen and Brik, {Mikhail G.} and Tomoyuki Yamamoto",
note = "Funding Information: This work was partly carried out at the Joint Research Center for Environmentally Conscious Technologies in Materials Science (project No. 30009, 30012, 31008, 31017, 02018, 02021 and 02022) at ZAIKEN, Waseda University, and supported by JSPS KAKENHI Grant number 20K05065. M.G. Brik also thanks the supports from the Chongqing Recruitment Program for 100 Overseas Innovative Talents (Grant No. 2015013), the Program for the Foreign Experts (Grant No. W2017011) and Wenfeng High-end Talents Project (Grant No. W2016-01) offered by Chongqing University of Posts and Telecommunications(CQUPT), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141) and NCN project 2018/31/B/ST4/00924. Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",
year = "2021",
month = may,
doi = "10.1016/j.optmat.2021.110986",
language = "English",
volume = "115",
journal = "Optical Materials",
issn = "0925-3467",
publisher = "Elsevier",
}