The double perovskite-based materials have attracted considerable attention of scientists
owing to their potential applications in optoelectronic and transport properties. Here, we …

The full-potential linearized augmented plane wave (FP-LAPW) method was used to
evaluate the structural, optical, electronic, and thermoelectric (TE) characteristics of X 2 NaIO …

Density functional theory was used to investigate the unit structure of Sr2BTaO6 (B= Sb, Bi)
double perovskite oxides. The full‐potential linearized augmented plane wave technique is …

Summary The cubic Sr2XNbO6 (X= La, Lu) double perovskite oxides (DPOs) have been
examined by density functional theory (DFT). Structural, elastic, electronic, thermoelectric …

In the hunt for novel materials, we present self-consistent ab initio simulations of the
structural stability, electronic profile, and transport properties of f-electron-based RbMO3 (M …

Structural parameters, electronic band structure, optical spectra, and thermoelectric
properties of trigonal Ba3B (Nb, Ta) 2O9 (B═ Sr, Mg, Ca, Hg, Zn, Fe, Ni, Mn, Co, and Ca) …

Since the unexpected accelerated discovery of half-metallic perovskites is continuously on
the rise both from basic sciences and application-oriented sides. Herein, for the first time in …

Pr 2 CoFeO 6-based double perovskite exhibits intrinsic low thermal conductivity and high
Seebeck coefficient, but its low electrical conductivity induces unsatisfied thermoelectric …

Herein, using first-principles calculations, we studied the electronic and thermoelectric
properties of isolated perovskites CaTiO 3, CaZrO 3 and double perovskite Ca 2 ZrTiO 6 …

Herein, the physical properties of Sr2MWO6 (M= Ca, Mg) double perovskite oxides are
evaluated using an ab initio technique with full‐potential linearized augmented plane wave …