Structural, mechanical, electronic and optical properties of MgZnO3 perovskite: First-principles study

First-principles investigations of Fe-based A3BX ceramics with high stiffness and damage tolerance

“…Thus, the following calculations for the structural properties, such as the phonon dispersion spectra and elastic properties, were all implemented with the GGA-PBE functional. Furthermore, the formation energy E f preliminarily determines the structural stability according to the following equation: 61–63 E f = ( E Fe 3 BX − 3 E Fe − E B − E X )/5where E Fe 3 BX represents the total energy of a primitive cell of the Fe 3 BX crystal, and E Fe , E B , and E X are the total energies of a single atom of each element in their stable simple substances. As seen from the results for the formation energy in Table 1, the nitride materials had more negative formation energy than the carbides materials.…”

“…Thus, the following calculations for the structural properties, such as the phonon dispersion spectra and elastic properties, were all implemented with the GGA-PBE functional. Furthermore, the formation energy E f preliminarily determines the structural stability according to the following equation: [61][62][63]…”

A DFT study of the physical properties of novel vanadium-based half-Heusler alloys VYAl (Y = Ni,Pd, and Pt) pertinent to their optoelectronics application

“…Therefore, our reported values of elastic constants are in good agreement with the previous report on NiVAl, as shown in table 2. We then evaluated the three elastic moduli: bulk modulus (B), shear modulus (G), and Young's modulus (E) using the following expressions [55]:…”

“…, respectively. Further, the melting temperature of the material is estimated using the formula [55]: Θ m = (553 + 5.92C 12 ) ± 300K. The calculated Debye temperature and melting temperature are presented in table 2.…”