Structural, electronic, optical and thermodynamic investigations of NaXF 3 (X = Ca and Sr): First-principles calculations

Structural, electronic, elastic, and magnetic properties of NaQF 3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

“…[21][22][23][24][25][26][27] Previously some of the properties of KCoF3 and RbCoF3 including structural electronic and magnetic were studied in References 28,29. Some of the properties of NaXF3 (X = Ca and Sr), including structural, optical, electronic, and thermodynamic properties, were investigated by Benkabou et al, 30 in which NaCaF3 has an indirect while NaSrF3 reveals a direct bandgap. The degree of localized electrons in the various bands is confirmed from the total and partial density of states.…”

First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

“…First principles are based on the fundamental theories of quantum mechanics, including density functional theory (DFT) calculations [13,14]. In [15][16][17], the structural, electronic and optical properties for compounds have calculated based on density functional theory (DFT). Leila Hasni and co-workers [18] carried out firstprinciples density functional calculations on the electronic properties of terbium-based binaries (TbX) in two cubic structures NaCl and CsCl using the fullpotential linearized Muffin-Tin orbitals (FP-LMTO) method.…”

First-Principles Calculations to Investigate Direct-Band Novel Cobalt-Based Double Perovskite Materials for Optoelectronic Applications

“…As shown in Table , the C11 is much larger than C12 and C44, meaning that the strains of materials are less reactive to the stress imposed along this direction than other directions. Bulk modulus B is a measure of the crystal rigidity, indicating F-based materials with a larger bulk modulus are more rigid than Cl-based materials …”