Structural, Electronic and Optical Properties of Titanium Based Fluoro-Perovskites MTiF₃ (M = Rb and Cs) via Density Functional Theory Computation

Abstract

This study reports the theoretical investigations on the structural, electronic, and optical properties of titanium-based fluoro-perovskites MTiF3 (M = Cs and Rb) using density functional theory. The impact of on-site Coulomb interactions is considered, and calculations are performed in generalized gradient approximation with the Hubbard U term (GGA + U). The ground state parameters, such as lattice constants, bulk modulus, and pressure derivatives of bulk modulus, were found. These compounds are found stable in cubic perovskite structures having lattice constants of 4.30 and 4.38 Å for RbTiF3 and CsTiF3, respectively. Analysis of elastic properties shows that both of the compounds are ductile in nature. According to the band structure profile, the examined compounds have a half-metallic character, exhibiting conducting behavior in the spin-up configuration and nonconducting behavior in the spin-down configuration. The ferromagnetic nature is conformed from the study of its magnetic moments. The optical behaviors such as reflectivity, absorption, refraction, and conductivity of the cubic phase of MTiF3 (M = Rb and Cs) are studied in the energy range of 0–40 eV.

Optical, Photocatalytic, Electrochemical, Magnetic, Dielectric, and Ferroelectric Properties of Cd- and Er-Doped BiFeO3 Prepared via a Facile Microemulsion Route

“…They are notable for their distinctive and solid connection of structural, electric, and magnetic order characteristics, which results in simultaneous ferromagnetism, ferroelectricity, and ferroelasticity. Multiferroics having magnetoelectric (ME) effects may be electrically polarized when a magnetic field is applied, or magnetization can be induced by introducing an external field. , As a result, multiferroic materials are being investigated for use in a variety of new electronic devices, i.e., multiple-state memory, new storage medium, spin valves, microelectronic devices, and quantum electromagnets. , Perovskite ABO 3 -structured BiFeO 3 has been one of the most well-known multi-ferroic materials with sequential ferroelectric (TC ≈ 830 °C) and anti-ferromagnetic (TN ≈ 370 °C) characteristics, making it one of top possibilities for ME applications over room temperature. It owns a distorted rhombohedral perovskite structure.…”

Multi-dynamics and emission tailored fluoroperovskite-based down-conversion phosphors for enhancing the current density and stability of the perovskite solar cells

“…Among the various uoride materials, perovskitetype uoride materials (ABF 3 ), also known as uoroperovskite, are much more interesting because of their excellent physical, chemical, mechanical and thermal stability, which makes them suitable for use in harsh environments. 17,18 The non-toxicity and low-cost synthesis of uoroperovskite are making it attractive for use in consumer products with large-scale production. The wide range of emissions is the main advantage of the perovskite structure, which provides opportunities to tune the downconversion properties for specic applications with a re-emission ranging from blue to red.…”

Detail computational study about the structural, electronic, optical, and mechanical properties of RbVX3 (Cl, Br, I) halide perovskite materials

“…The authors claimed that both the aforesaid materials are elastically stable and have attractive optical properties. 18 A lot of other materials have been studied by different research groups using DFT calculations in order to help experimentalists with producing cost effective, easy, and more suitable materials than the existing materials for practical applications. 19,20 Our research study was also focused on the above-discussed aim, and for that purpose, the structural, electronic, optical, and mechanical properties of the new RbVX 3 materials have been studied in detail via the DFT approach.…”

“…The authors claimed that both the aforesaid materials are elastically stable and have attractive optical properties. 18 A lot of other materials have been studied by different research groups using DFT calculations in order to help experimentalists with producing cost effective, easy, and more suitable materials than the existing materials for practical applications. 19,20…”