@article{5e06d2e68cca4dd48951169cd6e2162c,
title = "Influence of Isostatic Pressure on the Elastic and Electronic Properties of K2 SiF6:Mn4+",
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{\textquoteright}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.",
keywords = "Bulk modulus, Crystal field strength 10Dq, Debye temperature, Elastic constant, Emission energy, Interionic distances, Isostatic pressure, K SiF, Mn",
author = "Mekhrdod Subhoni and Umar Zafari and Ma, {Chong Geng} and Srivastava, {Alok M.} and Beers, {William W.} and Cohen, {William E.} and Brik, {Mikhail G.} and Michal Piasecki and Tomoyuki Yamamoto",
note = "Funding Information: Funding: 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, 02022, 02115, 02116 and 02117) at ZAIKEN, Waseda University, and supported by JSPS KAKENHI Grant number 20K05065. M.S. and U.Z. thank for support the IICN under the CIS Grant number 21-109 and 21-107, respectively. The authors are grateful to Kholmirzo Kholmurodov for his continuous encouragement and support. M.G.B. appreciates the supports from the Program for the Foreign Experts (Grant No. W2017011) offered by Chongqing University of Posts and Telecommunications and the National Foreign Experts Program for “Belt and Road Initiative” Innovative Talent Exchange (Grant No. DL2021035001L), Estonian Research Council grant PUT PRG111, European Regional Development Fund (TK141), and NCN project 2018/31/B/ST4/00924. C.-G. Ma acknowledges the support of the National Natural Science Foundation of China (Grant No. 52161135110) and China-Poland Intergovernmental Science and Technology Cooperation Program (Grant No. 2020[15]/10). M.S. appreciates the support from 2021 Chongqing Postdoctoral International Exchange Program of China Postdoctoral Science Foundation. Publisher Copyright: {\textcopyright} 2022 by the authors. Licensee MDPI, Basel, Switzerland.",
year = "2022",
month = jan,
day = "1",
doi = "10.3390/ma15020613",
language = "English",
volume = "15",
journal = "Materials",
issn = "1996-1944",
publisher = "MDPI AG",
number = "2",
}