ABSTRACT
Perovskites are a significant class of materials with diverse uses in modern technology. The structural, electronic, elastic, thermoelectric, and optical properties of RbTiCl3 and CsTiCl3 perovskites were estimated using the FP-LAPW method within the framework of density functional theory. The exchange-correlation energy of both analyzed systems was calculated using the Generalized Gradient Approximation (GGA) functional. The structures are optimized and lattice constants of 5.08 Å and 5.13 Å are found for XTiCl3 (X = Rb, Cs), respectively. The structural analysis reveals that they have cubic symmetry. Their half metallic nature was proved by their metallic nature in one spin channel and semiconducting nature in the opposing spin channel. Densities of states are calculated to predict the interaction of orbitals of distinct atoms in the compounds. From the results of optical response, it is found that these compounds show high optical absorption in the visible region of light. Moreover, thermoelectric properties of the studied materials are calculated as a function of chemical potential at different temperatures using the theory of semi-classical Boltzmann transport within BoltzTrap code. The thermoelectric response shows that the investigated compounds as p-type can be beneficial in overcoming the global warming issue.
ABSTRACT
In this work, the structural, electronic, magnetic and elastic properties of the xenon-based fluoroperovskites XeMF3 (M = Ti, V, Zr, Nb) have been studied using density functional theory. The structural study reveals that all the perovskites have stable structures. A half-metallic nature is observed due to the presence of a band gap in only the spin-down channel. The result indicates that the considered compounds are ferromagnetic materials with integer magnetic moments. The elastic parameters were studied to obtain their elastic properties. It is noted that all compounds have an anisotropic nature and show ductility. The optical characteristics show that these compounds are good optical absorbers at high energy. Furthermore, we suggest that these compounds could be good candidates for spintronic and optoelectronic devices.
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.
