Elastic and high pressure properties of ZnO

摘要: We have studied the elastic and structural properties of ZnO by means accurate first-principles total energy calculations using full potential linear muffin tin orbital method. The are based on density functional theory we used local Hedin–Lundqvist parametrization generalized gradient approximation Perdew Wang for exchange correlation potential. calculated values equilibrium volume, bulk modulus, constants generally in very good agreement with experiments. At elevated pressures undergoes a phase transition from relatively open wurtzite structure into more dense NaCl atomic arrangement. pressure is experiment.