Author/Authors :
Yu، نويسنده , , H.L. and Yang، نويسنده , , G.W. and Xiao، نويسنده , , Y. and Yan، نويسنده , , X.H. and Mao، نويسنده , , Y.L. and Yang، نويسنده , , Y.R and Zhang، نويسنده , , Y.، نويسنده ,
Abstract :
The first principle calculations of the lattice dynamical properties of the single-bonded cubic nitrogen were performed using the density-functional perturbation theory together with plane-wave expansion and nonlocal pseudopotentials. The equilibrium structure of the single-bonded cubic nitrogen was first evaluated via the minimization of the total energy. Then, the harmonic phonon dispersion curves and the density of phonon states of the single-bonded cubic nitrogen have been evaluated within the linear-response framework. Furthermore, the heat capacity, enthalpy, free energy, entropy and velocity of sound of the single-bonded cubic nitrogen were calculated.