FIRST PRINCIPLE STUDY OF STRUCTURAL, ELECTRONIC, ELASTIC AND OPTICAL PROPERTIES OF TIXF3 (X = AG AND PD) EMPLOYING ACCURATE TB-MBJ APPROACH

Calcium titanate (CaTi03) is the chemical formula for natural occurring perovskite mineral [1]. Because of low refractive index, this fluoride-type material can be used for defense system, anti-reflection coating and in optics. Bulk modulus (B0) shows the stiffness of the materials, which is greater for TlAgF3 as compared for TlPdF3. [...]the TlAgF3 is more soft and ductile as compared to TlPdF3. [...]TlPdF3 are metallic in nature [8]. The inner state electrons of Tl, Pd and F atoms in the Conduction band, the lowest energy band lies at 2.3 eV above Fermi level.