A Comprehensive First Principles Calculations On (Ba _0.82K _0.18)(Bi _0.53Pb _0.47)O ₃ Single-Cubic-Perovskite Superconductor

First-principles calculations to investigate structural, elastic, electronic, thermodynamic, and thermoelectric properties of CaPd3B4O12 (B = Ti, V) perovskites

“…Although, the same parameters are used for the H V calculations the meager difference between these two magnitudes of hardness might be responsible for the variation of critical exponent and constants in the expressions. Therefore, we can conclude that the perovskites being studied are comparatively very mild in contrast to diamonds but almost comparable to reported superconducting perovskites [20][21][22][23][24].…”

“…Moreover, Cauchy pressure is another indicator to identify the ductile/brittle behavior of a solid which is expressed as (C 12 −C 44 ) [58]. If the Cauchy pressure of material has a negative value, it is supposed a brittle characteristic 24 ; otherwise (having a positive value) demonstrates the ductile behavior of that material [58]. Since the Cauchy pressure is positive for both compounds as seen in Table 2, they possess ductile nature and metal bonding as well.…”

“…The calculated σ p of CaPd 3 B 4 O 12 is found to be 1.51 and 1.39, respectively for CPTO and CPVO. These values of σ p of CaPd 3 B 4 O 12 in this study are compared with some perovskite superconductors [23][24][25][26] , inverse perovskites Sc 3 InX (X = B, C, N), MAX phases, and rock salt binary carbides [60] those are exhibiting the sequence: σ p (chosen perovskites, inverse perovskites as well as MAX phases) <σ p (CaPd 3 B 4 O 12 quadruple perovskites) <<σ p (binary carbides). Therefore, it is demonstrated that dislocations can move in the approved MAX phases easily, whereas it is quite impossible for binary carbides.…”

“…However, currently, Rubel et al and several researchers have explored Bi-based superconductive AA′ 3 B 4 O 12 -type perovskite structure [17][18][19][20] is termed as double perovskite as well on the basis of their unit cell volume. Furthermore, some theoretical studies have been implemented extensively on these Bi-oxide double and single perovskites [21][22][23][24].…”