Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X=K, Rb, Ag; Y=Zn, Sr, Mg): Optical materials

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X=K, Rb, Ag; Y=Zn, Sr, Mg): Optical materials

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Pressure induced physical variations in the lead free fluoropervoskites XYF3 (X=K, Rb, Ag; Y=Zn, Sr, Mg): Optical materials

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10306 - Optics (including laser optics and quantum optics)

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Optical Materials

ISSN

0925-3467

e-ISSN

1873-1252

Svazek periodika

109

Číslo periodika v rámci svazku

November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

15

Strana od-do

—

Kód UT WoS článku

000590139100004

EID výsledku v databázi Scopus

2-s2.0-85090294415