Theoretical Investigations of the Physical Properties of Cd _{1− x} Ca _x O Ternary Alloys

Abstract

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.

Theoretical design of multifunctional half-Heusler materials based on first-principles calculations

“…in their relative ternary systems. [37][38][39][40][41][42] Therefore, it is interesting to search for new half-Heusler compounds and study their physical properties. In this sense, we will discuss the substitution approaches that lead to the half-Heusler FTS materials and the design of new half-Heusler functional materials.…”

Structural Electronic and Optical Properties of MgO, CaO and SrO Binary Compounds: Comparison Study

“…in addition to those properties, these compounds crystallize in the NaCltype (B1) structure (Fm3m) and have both properties of ordinary insulators with wide band gap (E g = 7-10 eV) and properties of semiconductors with large valence bandwidth (E v > 60 eV) at normal conditions. The theoretical [6][7][8][9][10][11] studies of MeO (Me = Mg, Ca, Sr) compounds have been made by many researchers. Therefore, the knowledge of the electronic and optical properties of materials under pressure effect provides insight view about their performance in practical applications.…”