Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X=K, Rb, Ag; Y=Zn, Sr, Mg): Optical materials
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21220%2F20%3A00342583" target="_blank" >RIV/68407700:21220/20:00342583 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.1016/j.optmat.2020.110325" target="_blank" >https://doi.org/10.1016/j.optmat.2020.110325</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.optmat.2020.110325" target="_blank" >10.1016/j.optmat.2020.110325</a>
Alternative languages
Result language
angličtina
Original language name
Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X=K, Rb, Ag; Y=Zn, Sr, Mg): Optical materials
Original language description
The optical and electronic properties of fluoro-perovskites XYF3 (X = K, Ag, Rb; Y=Zn, Sr, Mg) were investigated under pressure ranging from 0 to 50 GPa, utilizing full potential method based on density functional theory (DFT). The generalized gradient approximation GGA-PBE and GGA-PBEsol functional are used for calculating the structural properties while TB-mBJ functional is employed for the calculation of optical and electronic properties. The lattice constant increases by varying the cation from Zn to Mg to Sr. The volume-ratios as a function of pressure reveal that AgZnF3 has a low compressibility among the whole series of these compounds. At zero pressure, all these compounds exhibit indirect wide bandgap. The band gap of AgMgF3, KMgF3, KZnF3, RbMgF3 and RbZnF3 increases with pressure, while that of AgZnF3 and KSrF3 first increases with rising the pressure from zero to 10 Gpa for AgZnF3 and from zero to 5 Gpa for KSrF3 and then, decreases smoothly with increasing the pressure up to 50 GPa. The band gap type of RbSrF3 and KSrF3 change from indirect to direct at a pressure of 5 GPa and 40 Gpa, respectively. The high pressure shows significant influence on the density of states; it reduces and shift the highest peaks towards negative energy with broader bandwidths. The electron density plots explored a mixed covalent as well as ionic bonding at zero pressure. The covalent bonding becomes stronger under high pressure. The optical conductivity, refractive index and reflectivity spectra reveal a blue shift with the rise in pressure, due to rise in the band gap and the broadening of bands with compression.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10306 - Optics (including laser optics and quantum optics)
Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Optical Materials
ISSN
0925-3467
e-ISSN
1873-1252
Volume of the periodical
109
Issue of the periodical within the volume
November
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
15
Pages from-to
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UT code for WoS article
000590139100004
EID of the result in the Scopus database
2-s2.0-85090294415