A first principles study of structural, electronic, elastic, thermal and optical properties of SiZr O3 and GeZr O3

Abstract

In the present work, the full-potential linearized augmented plane wave (FP-LAPW) method is implemented to study the structural, electronic, elastic, thermal, and optical properties of semiconductor-based cubic perovskite compounds of SiZrO_3 and GeZrO_3. The magnetic phase stability calculations are performed to identify the most stable magnetic state. SiZrO_3 and GeZrO_3 are predicted to be stable in Anti-ferromagnetic (AFM) phase. The ground state properties such as lattice parameter, elastic constants, bulk modulus, and pressure derivative are calculated. From the band structure calculations, these compounds exhibit narrow band gaps, which are semiconducting in nature. From the values of bulk to shear modulus B/G ratio (Pugh’s ratio), these compounds are found to be ductile. The values of Poisson’s ratio and Zener’s anisotropic index suggest that these compounds show covalent bonding and weak isotropy. A larger Debye temperature implies that these compounds have strong interatomic bonding, greater hardness, high melting temperature, and higher mechanical wave velocity. The optical properties such as optical conductivity, reflectivity, and absorption coefficient suggest that SiZrO_3 could be a more suitable compound for solar cell applications.

Novel vacancy-ordered RbKGeCl6 and RbKGeBr6 double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

“…As listed in table 1, the optimized lattice parameters of RbKGeCl 6 and RbKGeBr 6 are 10.14 Å and 10.72 Å, respectively. This observation aligns with previous reports in the literature indicating that Br-containing perovskites generally exhibit larger lattice parameters compared to their Cl-containing counterparts [24][25][26][27][28][29]. The same is also true for other perovskite compounds where the A and B cations are replaced with larger-sized cations [30][31][32][33][34].…”