The structural, electronic and thermodynamic properties of Cd1−𝑥Ca𝑥O ternary alloys are calculated using the first principles calculations performed within the framework of density functional theory. The exchange correlation potential for structural properties is calculated by the standard generalized gradient approximation (GGA) of Perdew et al., while for the electronic properties, the modified Becke-Johnson (MBJ) scheme is also applied. A deviation of the lattice constants from Vegard's law and bulk modulus from linear concentration dependence (LCD) are observed for the alloys. In addition, the thermodynamic stability of the alloys is investigated by calculating the critical temperatures of alloys.
Ab initio calculations were carried out on the structural, electronic, and thermal and optical properties of the binary compounds BP ,BAs,BN and BP in the different phases zinc blende (B3), NaCl (B1), CsCl (B2), NiAs (B8) and wirtzite (B4).We used the augmented linearized plane wave method (FP-LAPW) based on the functional theory of density (DFT). The exchange-correlation potential (XC) was processed through the generalized gradient approximation developed by Wu-Cohen (WC-GGA) to optimize the appropriate structural parameters. Moreover, the modified Becke-Johnson (mBJ) method is applied to determine the electronic band structure of BP, BAs, BN and BBi semiconductors. The thermal effects on certain macroscopic properties of binary compounds and alloys have been studied using the quasi-harmonic model of Debye, in which the phononic effects are considered. The dielectric function, refractive index, absorption coefficient and reflectivity has studied of optical properties. The results assert that the zinc blende structure is the stable phase with an indirect band gap.
First-principles calculations were performed to study the effects of alloying Sc on the structural, mechanical properties and the elastic anisotropy of of Y 1 -x Sc x N alloys. Our calculated lattice constants and bulk modulus for YN and ScN are in good agreement with the available theoretical and experimental data. The lattice constants decrease while the bulk modulus increases with Sc concentration increasing. We performed a comparative study of the elastic properties of these alloys. Based on the elastic constants C ij , the polycrystalline elastic properties including bulk modulus, shear modulus, Young's modulus and Poisson's ratio, are obtained by Voigt-Reuss-Hill approximation. In addition B/G, longitudinal and shear wave velocities (v s , v l ) and Debye temperature θ D are determined for these compounds for the first time. The directional Young's, shear moduli and Poisson's ratio for single-crystal Y 1 -x Sc x N alloys with alloying Sc were obtineted. The Young's modulus increases with increasing Sc concentrations in all directions. Therefore, this work can be used as a future reference for theoretical and experimental studies based on Y 1 -x Sc x N (x = 0.25, 0.5 and 0.75) alloys.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.