First-principles calculations of elasticity, polarization-related properties, and nonlinear optical coefficients in Zn-IV-N-2 compounds

作者：Paudel Tula R^*; Lambrecht Walter R L

来源：Physical Review B, 2009, 79(24): 245205.

DOI：10.1103/PhysRevB.79.245205

• density functional theory
• elasticity
• electro-optical effects
• germanium compounds
• nonlinear optics
• perturbation theory
• piezoelectricity
• polarisation
• silicon compounds
• tin compounds
• zinc compounds

Elastic stiffness and compliance tensor components, spontaneous polarization, piezoelectric constants, and second-order nonlinear optical coefficients in the static limit, including the strain-free (clamped) and stress-free (unclamped) electro-optic tensors, are calculated using the density functional perturbation theory approach for Zn-IV-N-2 compounds with IV=(Si,Ge,Sn) and compared with the corresponding values in III-N with III=(Al,Ga,In).

• 出版日期2009-6