Examining computationally the structural, elastic, optical, and electronic properties of CaQCl (Q = Li and K) chloroperovskites using DFT framework.

This study presents the investigations of structural, elastic, optical, and electronic properties of CaQCl (Q = Li and K) chloroperovskites for the first time using the DFT framework. The WIEN2K and IRelast packages are used in which the exchange-correlation potential of the modified Becke-Johnson potential (TB-mBJ) is used for obtaining better results. The optimized crystal structural parameters comprising the lattice constant, optimum volume, ground state energy, bulk modulus, and the pressure derivative of bulk modulus are computed by fitting the primitive unit cell energy primitive unit cell volume using the Birch-Murnaghan equation of state.

Boosting of Magnetic, Ferroelectric, Energy Storage Efficiency, and Piezoelectric Properties of Zn Intercalated SrBiTiO-Based Ceramics.

An appropriate amount of Zn-ions are incorporated into the high Curie temperature bismuth layer-structure ferroelectric material to fabricate SrNaPrBiTiO:ZnO; (SNPBT:Zn), with = 0, 0.10, 0.15, and 0.