We present first-principles total energy calculations within the full-potential linearized augmented plane wave method in the gradient-generalized approximation so as to study the structural properties of ScxGa1−xN in zinc blende, NaCl and CsCl-like structures at normal, and under hydrostatic pressure. Our results showed generally reasonable agreement with the available experimental and theoretical findings. It is found that with scandium concentrations of 0%, 25%, and 50%, zinc blende is the most stable configuration among those considered here, whereas for scandium concentrations of 75% and 100%, rocksalt is the most stable one. Deviation of the lattice constants from Vegard’s law is shown to be alloy composition dependent. We provide analytical expressions for the scandium concentration dependence of the lattice constant, bulk modulus, and its pressure derivative.
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.