Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF₃, CsCaF₃and BaLiF₃

Abstract

A detailed study of the high-pressure structural properties, lattice dynamics and band structures of perovskite structured fluorides KZnF 3 , CsCaF 3 and BaLiF 3 has been carried out by means of density functional theory. The calculated structural properties including elastic constants and equation of state agree well with available experimental information. The phonon dispersion curves are in good agreement with available experimental inelastic neutron scattering data. The electronic structures of these fluorides have been calculated using the quasi particle self-consistent GW approximation. The GW calculations reveal that all the fluorides studied are wide band gap insulators, and the band gaps are significantly larger than those obtained by the standard local density approximation, thus emphasizing the importance of quasi particle corrections in perovskite fluorides.

Exploration of Metal‐Metal Charge Transfer (MMCT) and its Effect in Generating New Colored Compounds in Mixed Metal Oxides

“…The GGA band gap values were determined to be 3.36 eV for Zn 3 P 2 O 8 and 2.3 eV for Zn 3 V 2 O 8 , whereas the TB-mBJ band gap values were found to be 6.17 eV for Zn 3 P 2 O 8 and 3.18 eV for Zn 3 V 2 O 8 . It is worth noting that our calculations are in alignment with earlier theoretical reports on Zn 3 V 2 O 8 , [37,38] [39] where even the GW band gap was found overestimating the experimental bandgap. This observation highlights the faliure of hybrid functionals for some cases and compound-dependent nature of DFT functionals and potentials.…”

First-principles Study of the Correlation between Host Components and Properties of IAIIAF3 Cubic Perovskite Compounds

“…Finally, various approaches to study CsCaF 3 at ambient pressure were employed in Refs. [17][18][19][20]. It also can be noticed that the spectroscopic properties of various impurities in these perovskites were studied, for example, Ni 2+ [21] and Gd 3+ [22] in RbCaF 3 , V 2+ [23] and Cr 3+ [24] in CsCaF 3 , Pr 3+ and Ce 3+ in KCaF 3 [25].…”

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

“…It has been found that the materials are indirect bandgap insulators and have a stable equilibrium lattice constant, elastic constants, and bulk modulus. [6][7][8] The energy band gap of uoropyrocytes is oen large, so these compounds are technologically important. 9-11 KMgF 3 and BaLiF 3 are utilized in optical lithography steppers as vacuumultraviolet materials for lenses [11][12][13] and when doped with lanthanide ions Ce and Er, KMgF 3 also shows promise as a material for radiation dosimeters and scintillation.…”