0000000000364925
AUTHOR
A.e. Merad
Zinc-blende AlN and GaN under pressure: structural, electronic, elastic and piezoelectric properties
In this paper we report a theoretical study of the structural, elastic, electronic and piezoelectric properties of zinc-blende AlN and GaN under the pressure effect. The study is focused on the first-principles all electron full-potential augmented plane wave plus local orbitals calculations within the density-functional theory. The results of bulk properties, including lattice constants, bulk modulus and derivatives and band structures are obtained and compared using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation functional. We find that the GGA does not give a significant improvement over LDA. We also report calcula…
Prediction of structural and thermodynamic properties of zinc-blende AlN: molecular dynamics simulation
Abstract Structural and elastic properties of AlN are investigated by using a molecular dynamics simulation based on the Tersoff empirical interatomic potential. Both of zinc-blende and rock-salt structures are discussed. The calculated bulk properties and elastic constants agree well with the available experimental and theoretical data. The Thermodynamic properties in zinc-blende structure are also predicted including the Debye temperature, melting temperature, heat capacity, linear thermal coefficient. This study is helpful to understand the bahviour of physical properties of AlN when the temperature varies.
Empirical molecular dynamics study of structural, elastic and thermodynamic properties of zinc-blende-like SiGe compound
Abstract A three-body potential coupled with a molecular-dynamics method is used to calculate structural and thermodynamic properties of the hypothetical IV–IV compound SiGe in zinc-blende phase. A good agreement between the calculated and theoretical values of the lattice constant, the bulk modulus and its derivative, and the cohesive energy is obtained. We also compute the elastic constants, Debye temperature, lattice thermal expansion, and the specific heat. We investigate also, the structural properties of SiGe when rock-salt phase appears.