Structural, elastic, electronic and thermodynamic properties of KTaO3 and NaTaO3: Ab initio investigations

Theoretical investigation of structural, elastic, electronic, and thermal properties of KCaF3, K0.5Na0.5CaF3 and NaCaF3 Perovskites

“…Inside atomic spheres, the maximum value of the partial wave is l=10 while charge density is Fourier expanded up to G max =12. In the Brillouin zone, the k integration is performed up to a (12,12,12) grid in the Irreducible Brillouin Zone (IBZ) [29]. For our compounds, Muffin tin radii values of K, Na, Ca and F are respectively 2.1, 2.0, 1.9, and 1.7 atomic units (a.u.).…”

“…The physical properties of these materials have attracted new application domains and new fields of science [3]. An important area of applications [4] such as piezoelectric system [5], optical property [6,7,8,9], magnetic and elastic properties [10,11,12], ionic conducting [13], super conducting [14,15] and luminescence capacitor [16].…”

KTaO3-based nanocomposites for air treatment

“…Among of all ternary combinations, the best stability in photodegradation was observed for the KTaO 3 + CdS + MoS 2 (10:5:1) sample (prepared via 2-step synthesis). Based on position of valence and conduction band [12,24,25], it could be proposed that higher activity resulted from multi-photon excitation of photoactive materials with lower energy photons and utilization of heterojunction to drive electronic processes in the desired direction.…”

“…Obtained results demonstrated that the solvent composition, concentration of oxalic acid, and sulfur source affected the morphologies and optical properties of the products [11]. One of the widely investigated semiconductor is a KTaO 3 due to interesting dielectric, photoconductive and optical behavior as well as nonlinear performance at low temperature [12]. Nanocrystalline KTaO 3 could be synthesized via reactive magnetron sputtering, solvothermal and sol-gel process.…”

FP-(L)APW + lo study of mechanical stability and electronic behavior of CoGe in B20 structure

“…FP-(L)APW + lo method is one of the most important powerful tools that aroused great interest in the field of theoretical prediction of physical properties of solid materials including structural, mechanical and electronic [20]. This success is mainly due to the theoretical advancement including new functional and potential [21,22] (e.g.…”